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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-4-cf5f4852/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-4-cf5f4852/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCACUGACACGACACU 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -224.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182312 (E_RNA) where: Base-Base interactions energy: -2.006 where: short stacking energy: -2.006 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -330.365622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365622 (E_RNA) where: Base-Base interactions energy: -158.449 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.191 local terms energy: -171.726008 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -30.357 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -313.638336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638336 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.133 local terms energy: -160.295399 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -331.223766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223766 (E_RNA) where: Base-Base interactions energy: -168.456 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.122 local terms energy: -162.645966 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -257.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.116066 (E_RNA) where: Base-Base interactions energy: -131.658 where: short stacking energy: -93.139 Base-Backbone interact. energy: 2.031 local terms energy: -127.488821 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -268.566542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.566542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.566542 (E_RNA) where: Base-Base interactions energy: -112.788 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.257 local terms energy: -155.521460 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -250.313865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.313865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.313865 (E_RNA) where: Base-Base interactions energy: -94.480 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.410 local terms energy: -155.423921 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -23.817 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -226.934462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.934462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.934462 (E_RNA) where: Base-Base interactions energy: -98.598 where: short stacking energy: -67.132 Base-Backbone interact. energy: -2.741 local terms energy: -125.595613 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -8.340 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -223.464982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.464982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464982 (E_RNA) where: Base-Base interactions energy: -2.164 where: short stacking energy: -2.164 Base-Backbone interact. energy: -0.000 local terms energy: -221.301162 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -223.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502183 (E_RNA) where: Base-Base interactions energy: -2.164 where: short stacking energy: -2.164 Base-Backbone interact. energy: -0.000 local terms energy: -221.338404 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -223.502143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.502143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502143 (E_RNA) where: Base-Base interactions energy: -2.164 where: short stacking energy: -2.164 Base-Backbone interact. energy: -0.000 local terms energy: -221.338404 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -380.694218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694218 (E_RNA) where: Base-Base interactions energy: -222.892 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.294 local terms energy: -157.508840 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -33.415 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -373.434720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.434720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434720 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.085 local terms energy: -147.365665 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -298.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.354588 (E_RNA) where: Base-Base interactions energy: -150.617 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.637 local terms energy: -147.100323 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -14.997 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.325223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.325223 (E_RNA) where: Base-Base interactions energy: -194.047 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.505 local terms energy: -158.773425 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -283.229095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.229095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.229095 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.309 local terms energy: -130.311973 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -12.778 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -250.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.260733 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -90.549 Base-Backbone interact. energy: -1.268 local terms energy: -129.985290 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -19.011 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -284.478845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.478845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.478845 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -69.976 Base-Backbone interact. energy: -1.916 local terms energy: -140.574123 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -9.644 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -194.268093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.268093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.268093 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -53.456 Base-Backbone interact. energy: 2.426 local terms energy: -109.363892 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: 6.954 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: 3 Temperature: 1.300000 Total energy: -192.744548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744548 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -66.433 Base-Backbone interact. energy: -0.379 local terms energy: -111.508411 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -7.638 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -175.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.357781 (E_RNA) where: Base-Base interactions energy: -58.789 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.569 local terms energy: -115.999653 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: 8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -397.155547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155547 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -125.456 Base-Backbone interact. energy: -2.561 local terms energy: -155.033709 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -346.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863794 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.477 local terms energy: -170.203901 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -396.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.973384 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.424 local terms energy: -170.483458 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -294.088260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.088260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.088260 (E_RNA) where: Base-Base interactions energy: -156.005 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.494 local terms energy: -137.589566 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -3.840 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -299.887096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.887096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.887096 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.320 local terms energy: -141.027420 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -254.190432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.190432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190432 (E_RNA) where: Base-Base interactions energy: -123.152 where: short stacking energy: -88.291 Base-Backbone interact. energy: -1.093 local terms energy: -129.945195 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -14.197 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -288.191279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.191279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.191279 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -76.227 Base-Backbone interact. energy: -1.179 local terms energy: -136.260179 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -198.080800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.080800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.080800 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.427 local terms energy: -120.820846 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -214.607266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.607266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.607266 (E_RNA) where: Base-Base interactions energy: -102.342 where: short stacking energy: -62.019 Base-Backbone interact. energy: -0.535 local terms energy: -111.730676 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -181.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.109638 (E_RNA) where: Base-Base interactions energy: -97.076 where: short stacking energy: -56.402 Base-Backbone interact. energy: 0.363 local terms energy: -84.397250 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.705397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.705397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.705397 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -148.277 Base-Backbone interact. energy: -1.966 local terms energy: -175.636913 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -430.957350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.957350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.957350 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -133.241 Base-Backbone interact. energy: -2.695 local terms energy: -169.669375 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -310.512067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512067 (E_RNA) where: Base-Base interactions energy: -162.085 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.428 local terms energy: -147.998806 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -18.124 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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -306.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.518363 (E_RNA) where: Base-Base interactions energy: -169.714 where: short stacking energy: -107.458 Base-Backbone interact. energy: 1.422 local terms energy: -138.226312 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -357.975076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.975076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.975076 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -120.177 Base-Backbone interact. energy: -1.840 local terms energy: -161.986329 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -253.842915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.842915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.842915 (E_RNA) where: Base-Base interactions energy: -132.211 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.429 local terms energy: -121.203065 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -277.898393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.898393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.898393 (E_RNA) where: Base-Base interactions energy: -138.137 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.756 local terms energy: -140.517795 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -233.788217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.788217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.788217 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.773 local terms energy: -111.370170 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -193.009429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.009429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.009429 (E_RNA) where: Base-Base interactions energy: -75.254 where: short stacking energy: -69.144 Base-Backbone interact. energy: -1.298 local terms energy: -116.457998 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -171.718106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.718106 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -49.554 Base-Backbone interact. energy: 0.307 local terms energy: -98.925428 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -3.074 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -480.881672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.881672 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -143.276 Base-Backbone interact. energy: 1.265 local terms energy: -179.029361 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.543997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.543997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543997 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.245 local terms energy: -172.523608 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -340.590959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.590959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.590959 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -114.848 Base-Backbone interact. energy: 1.059 local terms energy: -148.677666 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -298.317005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.317005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.317005 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.711 local terms energy: -163.053141 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -23.600 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -331.239583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.239583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239583 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.702 local terms energy: -136.305984 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -16.957 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -363.261465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.261465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261465 (E_RNA) where: Base-Base interactions energy: -221.135 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.351 local terms energy: -141.775466 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -314.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403838 (E_RNA) where: Base-Base interactions energy: -171.291 where: short stacking energy: -102.964 Base-Backbone interact. energy: 2.712 local terms energy: -145.824114 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -186.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.522066 (E_RNA) where: Base-Base interactions energy: -73.329 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.657 local terms energy: -112.535799 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -4.237 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -185.606208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.606208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.606208 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -57.258 Base-Backbone interact. energy: 1.123 local terms energy: -112.580045 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -159.765555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.765555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.765555 (E_RNA) where: Base-Base interactions energy: -59.185 where: short stacking energy: -37.355 Base-Backbone interact. energy: -1.232 local terms energy: -99.348228 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -489.589960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.589960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.589960 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.373 local terms energy: -172.570916 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -37.582 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -435.654978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.654978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.654978 (E_RNA) where: Base-Base interactions energy: -263.313 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.186 local terms energy: -172.155632 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -30.979 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -389.042111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042111 (E_RNA) where: Base-Base interactions energy: -232.859 where: short stacking energy: -113.105 Base-Backbone interact. energy: -1.408 local terms energy: -154.774680 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -404.118006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.118006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.118006 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -121.595 Base-Backbone interact. energy: -1.515 local terms energy: -157.540824 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -20.811 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.125010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.125010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.125010 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -81.542 Base-Backbone interact. energy: 0.803 local terms energy: -142.889002 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -10.232 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: 7 Temperature: 1.150000 Total energy: -384.271731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.271731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271731 (E_RNA) where: Base-Base interactions energy: -238.945 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.530 local terms energy: -144.797438 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -284.942532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.942532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.942532 (E_RNA) where: Base-Base interactions energy: -158.663 where: short stacking energy: -99.432 Base-Backbone interact. energy: 0.168 local terms energy: -126.446958 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -8.178 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -209.855842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.855842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.855842 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -50.209 Base-Backbone interact. energy: 0.041 local terms energy: -129.349727 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -174.856512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.856512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.856512 (E_RNA) where: Base-Base interactions energy: -64.022 where: short stacking energy: -59.165 Base-Backbone interact. energy: 0.034 local terms energy: -110.868012 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -3.505 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: 7 Temperature: 1.350000 Total energy: -164.256733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.256733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.256733 (E_RNA) where: Base-Base interactions energy: -56.301 where: short stacking energy: -40.044 Base-Backbone interact. energy: 0.732 local terms energy: -108.688130 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: 7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -502.602269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602269 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.757 local terms energy: -176.019442 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -37.101 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -457.580077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.580077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.580077 (E_RNA) where: Base-Base interactions energy: -275.664 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.192 local terms energy: -181.723612 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -36.046 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: 8 Temperature: 1.000000 Total energy: -432.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.499850 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -130.673 Base-Backbone interact. energy: 0.064 local terms energy: -165.025695 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -354.089492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.089492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.089492 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -109.208 Base-Backbone interact. energy: -1.549 local terms energy: -155.674382 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -417.462422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.462422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.462422 (E_RNA) where: Base-Base interactions energy: -260.398 where: short stacking energy: -128.145 Base-Backbone interact. energy: 0.253 local terms energy: -157.316938 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -325.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935868 (E_RNA) where: Base-Base interactions energy: -198.791 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.392 local terms energy: -126.753627 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -266.289127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.289127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.289127 (E_RNA) where: Base-Base interactions energy: -153.097 where: short stacking energy: -93.652 Base-Backbone interact. energy: 1.288 local terms energy: -114.480438 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -9.406 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -236.038418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.038418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.038418 (E_RNA) where: Base-Base interactions energy: -108.631 where: short stacking energy: -78.102 Base-Backbone interact. energy: 3.354 local terms energy: -130.761145 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -187.465093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.465093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.465093 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.321 local terms energy: -119.434243 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -173.088890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.088890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.088890 (E_RNA) where: Base-Base interactions energy: -68.021 where: short stacking energy: -45.904 Base-Backbone interact. energy: 2.604 local terms energy: -107.672312 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -4.611 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -491.626212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626212 (E_RNA) where: Base-Base interactions energy: -311.758 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.556 local terms energy: -179.311895 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -482.717370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.717370 (E_RNA) where: Base-Base interactions energy: -303.691 where: short stacking energy: -160.224 Base-Backbone interact. energy: -1.332 local terms energy: -177.693954 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -45.734 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -444.487440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.487440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.487440 (E_RNA) where: Base-Base interactions energy: -263.591 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.347 local terms energy: -180.548688 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -38.588 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: 9 Temperature: 1.050000 Total energy: -451.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274788 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -148.801 Base-Backbone interact. energy: -2.462 local terms energy: -157.089693 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.722 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -336.643701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.643701 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -93.007 Base-Backbone interact. energy: -1.091 local terms energy: -143.821953 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -359.673897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.673897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673897 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.385 local terms energy: -156.187987 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -289.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.758914 (E_RNA) where: Base-Base interactions energy: -170.907 where: short stacking energy: -84.649 Base-Backbone interact. energy: 1.279 local terms energy: -120.130768 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -9.563 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -204.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.407947 (E_RNA) where: Base-Base interactions energy: -91.471 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.450 local terms energy: -112.487259 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -12.849 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -178.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.736807 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -64.196 Base-Backbone interact. energy: 0.823 local terms energy: -112.495333 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -179.210967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.210967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.210967 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -44.991 Base-Backbone interact. energy: -1.055 local terms energy: -113.620105 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -2.098 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: 10 Temperature: 0.900000 Total energy: -513.657859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.657859 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -165.852 Base-Backbone interact. energy: 4.318 local terms energy: -185.793956 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -483.426684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426684 (E_RNA) where: Base-Base interactions energy: -308.967 where: short stacking energy: -134.641 Base-Backbone interact. energy: 1.356 local terms energy: -175.815462 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -468.918818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918818 (E_RNA) where: Base-Base interactions energy: -300.802 where: short stacking energy: -143.955 Base-Backbone interact. energy: -1.012 local terms energy: -167.105473 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -423.391428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.391428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.391428 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.726 local terms energy: -177.589767 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -36.733 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -394.257223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.257223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257223 (E_RNA) where: Base-Base interactions energy: -241.446 where: short stacking energy: -121.450 Base-Backbone interact. energy: 0.521 local terms energy: -153.332190 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -278.210168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.210168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.210168 (E_RNA) where: Base-Base interactions energy: -141.944 where: short stacking energy: -92.950 Base-Backbone interact. energy: -2.205 local terms energy: -134.061863 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -285.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977891 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.742 local terms energy: -131.970650 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.247 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -225.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.669490 (E_RNA) where: Base-Base interactions energy: -112.393 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.913 local terms energy: -112.363292 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -189.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.423558 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.755 local terms energy: -116.713050 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -169.106327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106327 (E_RNA) where: Base-Base interactions energy: -54.929 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.080 local terms energy: -114.097566 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: 7.965 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: 11 Temperature: 0.900000 Total energy: -527.906235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.906235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.906235 (E_RNA) where: Base-Base interactions energy: -335.357 where: short stacking energy: -170.290 Base-Backbone interact. energy: 0.463 local terms energy: -193.012844 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -46.305 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -488.987150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987150 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -147.602 Base-Backbone interact. energy: -1.289 local terms energy: -175.024508 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -528.906197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.906197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906197 (E_RNA) where: Base-Base interactions energy: -348.109 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.156 local terms energy: -180.641438 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -437.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.499379 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.466 local terms energy: -167.430012 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -415.765531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765531 (E_RNA) where: Base-Base interactions energy: -264.398 where: short stacking energy: -122.372 Base-Backbone interact. energy: -1.723 local terms energy: -149.644719 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -27.200 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: 11 Temperature: 1.150000 Total energy: -260.142526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.142526 (E_RNA) where: Base-Base interactions energy: -130.352 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.425 local terms energy: -129.365847 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -276.797860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.797860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797860 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.174 local terms energy: -141.082911 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -221.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.282637 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -66.278 Base-Backbone interact. energy: -1.724 local terms energy: -115.151847 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: 3.178 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.921530 (E_RNA) where: Base-Base interactions energy: -111.773 where: short stacking energy: -64.971 Base-Backbone interact. energy: -0.844 local terms energy: -108.305191 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -0.683 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -194.261864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.261864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.261864 (E_RNA) where: Base-Base interactions energy: -76.240 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.477 local terms energy: -117.545310 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -15.077 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: 12 Temperature: 0.900000 Total energy: -519.369730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369730 (E_RNA) where: Base-Base interactions energy: -334.930 where: short stacking energy: -173.277 Base-Backbone interact. energy: -2.062 local terms energy: -182.377556 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.353 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.256671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256671 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -164.145 Base-Backbone interact. energy: 0.354 local terms energy: -177.759475 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -495.762158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.762158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762158 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -149.100 Base-Backbone interact. energy: 0.384 local terms energy: -179.758744 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -41.725 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -408.504568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.504568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.504568 (E_RNA) where: Base-Base interactions energy: -251.036 where: short stacking energy: -120.148 Base-Backbone interact. energy: 3.201 local terms energy: -160.669064 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -423.612808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.612808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.612808 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -120.223 Base-Backbone interact. energy: -1.129 local terms energy: -153.281027 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -281.424290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.424290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.424290 (E_RNA) where: Base-Base interactions energy: -153.475 where: short stacking energy: -91.046 Base-Backbone interact. energy: 0.399 local terms energy: -128.348444 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -286.395643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.395643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.395643 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -103.550 Base-Backbone interact. energy: 0.742 local terms energy: -126.433445 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -211.790953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.790953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.790953 (E_RNA) where: Base-Base interactions energy: -85.451 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.382 local terms energy: -125.957477 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -10.527 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -185.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.568064 (E_RNA) where: Base-Base interactions energy: -64.055 where: short stacking energy: -60.316 Base-Backbone interact. energy: 0.499 local terms energy: -122.012807 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -175.078891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.078891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.078891 (E_RNA) where: Base-Base interactions energy: -62.823 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.944 local terms energy: -111.311814 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: 8.362 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: 13 Temperature: 0.900000 Total energy: -529.862230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862230 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.923 local terms energy: -195.714401 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -514.086058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.086058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086058 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.949 local terms energy: -183.088321 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -489.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460729 (E_RNA) where: Base-Base interactions energy: -312.985 where: short stacking energy: -139.742 Base-Backbone interact. energy: 5.161 local terms energy: -181.636587 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -34.949 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -452.568467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.568467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.568467 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -130.515 Base-Backbone interact. energy: -2.418 local terms energy: -164.484220 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -372.499890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.499890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499890 (E_RNA) where: Base-Base interactions energy: -226.795 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.328 local terms energy: -145.376550 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -21.162 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: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -287.604803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.604803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.604803 (E_RNA) where: Base-Base interactions energy: -150.201 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.700 local terms energy: -136.703608 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -263.966979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.966979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.966979 (E_RNA) where: Base-Base interactions energy: -147.426 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.728 local terms energy: -115.812492 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -7.716 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -190.137180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.137180 (E_RNA) where: Base-Base interactions energy: -62.251 where: short stacking energy: -56.117 Base-Backbone interact. energy: -0.812 local terms energy: -127.074221 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -201.487642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487642 (E_RNA) where: Base-Base interactions energy: -74.438 where: short stacking energy: -60.147 Base-Backbone interact. energy: -1.055 local terms energy: -125.994869 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.208 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -159.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.653287 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -44.429 Base-Backbone interact. energy: 0.215 local terms energy: -111.473335 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: 7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.685337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685337 (E_RNA) where: Base-Base interactions energy: -346.278 where: short stacking energy: -179.663 Base-Backbone interact. energy: -1.798 local terms energy: -178.609847 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -520.709838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709838 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -159.617 Base-Backbone interact. energy: -2.057 local terms energy: -174.699732 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.600 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -513.583141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.583141 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.447 local terms energy: -185.305100 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -423.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.881804 (E_RNA) where: Base-Base interactions energy: -280.220 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.721 local terms energy: -142.941198 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -361.289803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289803 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.248 local terms energy: -148.351305 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -27.851 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -350.084431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.084431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.084431 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.637 local terms energy: -135.354671 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -301.793416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.793416 (E_RNA) where: Base-Base interactions energy: -178.244 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.459 local terms energy: -123.089435 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -180.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.671338 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.544 local terms energy: -121.278089 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -191.558162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.558162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.558162 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -47.705 Base-Backbone interact. energy: -2.116 local terms energy: -112.757139 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: 2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -178.141641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.141641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.141641 (E_RNA) where: Base-Base interactions energy: -84.538 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.981 local terms energy: -92.621849 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: 2.560 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: 15 Temperature: 0.900000 Total energy: -530.404096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404096 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.957 local terms energy: -186.431143 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -53.388 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -551.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730958 (E_RNA) where: Base-Base interactions energy: -354.847 where: short stacking energy: -176.796 Base-Backbone interact. energy: -1.105 local terms energy: -195.779507 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -44.200 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -484.698860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.698860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.698860 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.624 local terms energy: -182.729359 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -33.613 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -433.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.111427 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -131.311 Base-Backbone interact. energy: -1.876 local terms energy: -158.706458 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -322.406479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.406479 (E_RNA) where: Base-Base interactions energy: -180.675 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.303 local terms energy: -141.427849 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -378.064076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.064076 (E_RNA) where: Base-Base interactions energy: -229.450 where: short stacking energy: -124.064 Base-Backbone interact. energy: -1.010 local terms energy: -147.603498 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -25.160 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -347.960864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.960864 (E_RNA) where: Base-Base interactions energy: -217.182 where: short stacking energy: -108.563 Base-Backbone interact. energy: -1.496 local terms energy: -129.283172 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -20.132 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -202.886527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.886527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.886527 (E_RNA) where: Base-Base interactions energy: -84.419 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.352 local terms energy: -118.115489 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -8.980 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -173.325705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325705 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -59.041 Base-Backbone interact. energy: 0.483 local terms energy: -107.050365 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -198.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.770801 (E_RNA) where: Base-Base interactions energy: -103.189 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.894 local terms energy: -94.687179 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -568.267536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267536 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -179.233 Base-Backbone interact. energy: 0.115 local terms energy: -190.398518 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -519.816439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816439 (E_RNA) where: Base-Base interactions energy: -335.184 where: short stacking energy: -168.517 Base-Backbone interact. energy: -2.079 local terms energy: -182.552706 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -449.668609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.668609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.668609 (E_RNA) where: Base-Base interactions energy: -295.605 where: short stacking energy: -137.489 Base-Backbone interact. energy: -1.459 local terms energy: -152.604219 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -412.586686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.586686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.586686 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -117.028 Base-Backbone interact. energy: 0.317 local terms energy: -150.741222 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -378.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.286288 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.155 local terms energy: -151.289835 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -352.969557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.969557 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -111.083 Base-Backbone interact. energy: 0.158 local terms energy: -144.768065 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -331.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.019165 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -79.301 Base-Backbone interact. energy: -1.069 local terms energy: -134.043138 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -192.544320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.544320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.544320 (E_RNA) where: Base-Base interactions energy: -92.340 where: short stacking energy: -64.797 Base-Backbone interact. energy: 0.687 local terms energy: -100.890985 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -261.124689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124689 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -71.628 Base-Backbone interact. energy: -1.147 local terms energy: -133.985023 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -12.491 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -172.084691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.084691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.084691 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.723 local terms energy: -105.793224 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: 5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -568.145187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145187 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -186.357 Base-Backbone interact. energy: -1.941 local terms energy: -197.981639 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.964 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -519.746963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746963 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -165.632 Base-Backbone interact. energy: -1.067 local terms energy: -184.293596 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -439.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.681140 (E_RNA) where: Base-Base interactions energy: -286.573 where: short stacking energy: -129.520 Base-Backbone interact. energy: -2.614 local terms energy: -150.493945 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -429.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.999323 (E_RNA) where: Base-Base interactions energy: -280.677 where: short stacking energy: -145.643 Base-Backbone interact. energy: 1.749 local terms energy: -151.071403 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -407.981369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981369 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -116.154 Base-Backbone interact. energy: 0.815 local terms energy: -159.398017 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -30.772 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -332.339497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.339497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.339497 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -101.709 Base-Backbone interact. energy: -1.718 local terms energy: -144.515124 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -13.978 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: 17 Temperature: 1.200000 Total energy: -326.665645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665645 (E_RNA) where: Base-Base interactions energy: -185.210 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.433 local terms energy: -141.022681 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -277.166436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166436 (E_RNA) where: Base-Base interactions energy: -149.704 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.552 local terms energy: -126.910858 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -179.307230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.307230 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -71.568 Base-Backbone interact. energy: 0.696 local terms energy: -108.427045 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -4.465 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -164.648645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.648645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.648645 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -39.466 Base-Backbone interact. energy: -1.116 local terms energy: -94.114409 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -561.908124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908124 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -188.208 Base-Backbone interact. energy: -0.973 local terms energy: -187.830364 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -502.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913915 (E_RNA) where: Base-Base interactions energy: -312.647 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.632 local terms energy: -189.635791 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.379 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.145507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145507 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.747 local terms energy: -174.159288 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.115 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -413.517566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517566 (E_RNA) where: Base-Base interactions energy: -262.630 where: short stacking energy: -133.392 Base-Backbone interact. energy: 0.556 local terms energy: -151.443405 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -29.935 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -387.561324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.561324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.561324 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.744 local terms energy: -144.531359 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -306.722053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.722053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.722053 (E_RNA) where: Base-Base interactions energy: -155.860 where: short stacking energy: -84.926 Base-Backbone interact. energy: 1.727 local terms energy: -152.588606 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -310.107456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107456 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.847 local terms energy: -140.329257 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -261.625748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.625748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.625748 (E_RNA) where: Base-Base interactions energy: -131.087 where: short stacking energy: -64.783 Base-Backbone interact. energy: 0.069 local terms energy: -130.607951 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -206.011649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.011649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011649 (E_RNA) where: Base-Base interactions energy: -90.995 where: short stacking energy: -77.576 Base-Backbone interact. energy: -0.387 local terms energy: -114.628971 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -28.275 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -175.260869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.260869 (E_RNA) where: Base-Base interactions energy: -71.239 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.337 local terms energy: -103.685065 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -0.696 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -562.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914426 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.527 local terms energy: -206.057015 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -517.893846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893846 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.413 local terms energy: -180.678549 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -507.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.759631 (E_RNA) where: Base-Base interactions energy: -314.346 where: short stacking energy: -167.355 Base-Backbone interact. energy: 0.324 local terms energy: -193.737766 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -446.647502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.647502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.647502 (E_RNA) where: Base-Base interactions energy: -283.500 where: short stacking energy: -129.796 Base-Backbone interact. energy: -1.287 local terms energy: -161.860963 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -389.458652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.458652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.458652 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.370 local terms energy: -139.404870 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -346.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595602 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.522 local terms energy: -145.941151 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -21.674 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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -290.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.653991 (E_RNA) where: Base-Base interactions energy: -163.599 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.380 local terms energy: -126.675279 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -250.634014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.634014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.634014 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -72.584 Base-Backbone interact. energy: 0.683 local terms energy: -120.866667 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -6.548 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -174.905696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.905696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.905696 (E_RNA) where: Base-Base interactions energy: -51.535 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.552 local terms energy: -122.818905 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: 10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -188.986996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.986996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.986996 (E_RNA) where: Base-Base interactions energy: -74.188 where: short stacking energy: -60.551 Base-Backbone interact. energy: 3.552 local terms energy: -118.350640 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -572.562904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562904 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -185.850 Base-Backbone interact. energy: -1.097 local terms energy: -203.082947 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -520.246970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246970 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.437 local terms energy: -181.262507 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -45.729 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -492.801146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801146 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -160.827 Base-Backbone interact. energy: 0.093 local terms energy: -169.758706 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -37.038 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -476.027879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027879 (E_RNA) where: Base-Base interactions energy: -302.076 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.554 local terms energy: -173.398288 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -390.567070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.567070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.567070 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.572 local terms energy: -143.062376 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -350.429096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429096 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -100.319 Base-Backbone interact. energy: 0.626 local terms energy: -138.659797 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -18.432 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -259.491051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.491051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.491051 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -70.795 Base-Backbone interact. energy: 0.792 local terms energy: -137.010350 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -276.780670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.780670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.780670 (E_RNA) where: Base-Base interactions energy: -137.208 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.812 local terms energy: -138.760613 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.940 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -187.927690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.927690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.927690 (E_RNA) where: Base-Base interactions energy: -81.157 where: short stacking energy: -49.015 Base-Backbone interact. energy: -0.699 local terms energy: -106.072073 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -176.194010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.194010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.194010 (E_RNA) where: Base-Base interactions energy: -63.667 where: short stacking energy: -57.221 Base-Backbone interact. energy: 2.514 local terms energy: -115.041000 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -570.792958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792958 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -189.464 Base-Backbone interact. energy: -0.177 local terms energy: -186.691938 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -514.597221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597221 (E_RNA) where: Base-Base interactions energy: -345.327 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.321 local terms energy: -168.949847 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -447.095299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095299 (E_RNA) where: Base-Base interactions energy: -286.576 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.448 local terms energy: -160.071478 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -450.115053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115053 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -139.066 Base-Backbone interact. energy: -1.079 local terms energy: -171.378040 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -434.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543623 (E_RNA) where: Base-Base interactions energy: -287.621 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.627 local terms energy: -146.295706 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -22.406 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -291.802870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.802870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.802870 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -90.409 Base-Backbone interact. energy: -1.050 local terms energy: -136.536918 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -18.165 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -358.664841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664841 (E_RNA) where: Base-Base interactions energy: -230.463 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.428 local terms energy: -127.773784 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -18.564 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -263.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.486195 (E_RNA) where: Base-Base interactions energy: -127.452 where: short stacking energy: -80.124 Base-Backbone interact. energy: -1.435 local terms energy: -134.599830 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -14.484 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -189.510072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.510072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.510072 (E_RNA) where: Base-Base interactions energy: -88.207 where: short stacking energy: -60.808 Base-Backbone interact. energy: -1.170 local terms energy: -100.133683 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 3.963 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -176.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.973001 (E_RNA) where: Base-Base interactions energy: -69.921 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.661 local terms energy: -106.391136 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -560.916707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916707 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.039 local terms energy: -197.185290 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -541.328171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328171 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.464 local terms energy: -185.670428 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -48.095 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -490.542436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542436 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -154.034 Base-Backbone interact. energy: -1.275 local terms energy: -184.256054 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -456.532433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.532433 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -154.394 Base-Backbone interact. energy: -1.212 local terms energy: -171.279705 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -424.185794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.185794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.185794 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.159 local terms energy: -148.892770 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -293.260471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.260471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260471 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.384 local terms energy: -136.978385 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -382.164812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.164812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164812 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -102.654 Base-Backbone interact. energy: 1.446 local terms energy: -141.667180 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -10.973 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -276.660033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.660033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660033 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.907 local terms energy: -124.482992 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -10.690 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -189.543309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.543309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.543309 (E_RNA) where: Base-Base interactions energy: -97.534 where: short stacking energy: -59.325 Base-Backbone interact. energy: 9.019 local terms energy: -101.027895 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -165.518725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.518725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.518725 (E_RNA) where: Base-Base interactions energy: -61.897 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.680 local terms energy: -102.942032 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -547.967989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967989 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -167.911 Base-Backbone interact. energy: 0.001 local terms energy: -179.435110 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -537.800731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800731 (E_RNA) where: Base-Base interactions energy: -346.221 where: short stacking energy: -165.408 Base-Backbone interact. energy: 0.064 local terms energy: -191.643765 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -506.370310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370310 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -149.966 Base-Backbone interact. energy: -2.853 local terms energy: -172.676339 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -448.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536869 (E_RNA) where: Base-Base interactions energy: -288.392 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.629 local terms energy: -159.515320 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -412.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847772 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.801 local terms energy: -161.870265 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -396.250810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.250810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.250810 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.354 local terms energy: -144.928009 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -27.364 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -288.422249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.422249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.422249 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.761 local terms energy: -133.324321 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -16.214 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -262.572716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.572716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.572716 (E_RNA) where: Base-Base interactions energy: -139.981 where: short stacking energy: -93.515 Base-Backbone interact. energy: -1.027 local terms energy: -121.564843 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -182.402705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.402705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.402705 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -53.537 Base-Backbone interact. energy: -1.169 local terms energy: -103.548013 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -170.947799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.947799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.947799 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -57.666 Base-Backbone interact. energy: 2.930 local terms energy: -104.565757 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -5.044 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -567.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599910 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.190 local terms energy: -197.490801 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -529.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.519722 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -168.215 Base-Backbone interact. energy: -1.494 local terms energy: -180.444596 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -36.840 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -527.171628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.171628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.171628 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -157.396 Base-Backbone interact. energy: -1.806 local terms energy: -178.278466 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -43.073 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -434.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.888555 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.880 local terms energy: -172.419982 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -32.066 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: 24 Temperature: 1.100000 Total energy: -420.233867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.233867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.233867 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.012 local terms energy: -157.284064 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -405.265472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.265472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.265472 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.353 local terms energy: -136.505651 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -30.425 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -284.227602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.227602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227602 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.874 local terms energy: -135.074023 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -16.824 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -259.230988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.230988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.230988 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.568 local terms energy: -115.942638 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -11.898 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -196.544391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.544391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544391 (E_RNA) where: Base-Base interactions energy: -86.004 where: short stacking energy: -59.222 Base-Backbone interact. energy: -1.301 local terms energy: -109.239526 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -155.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.289482 (E_RNA) where: Base-Base interactions energy: -51.819 where: short stacking energy: -41.061 Base-Backbone interact. energy: 2.459 local terms energy: -105.929340 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -552.168935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168935 (E_RNA) where: Base-Base interactions energy: -362.462 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.112 local terms energy: -189.595317 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -534.042904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.042904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042904 (E_RNA) where: Base-Base interactions energy: -348.605 where: short stacking energy: -161.696 Base-Backbone interact. energy: 0.234 local terms energy: -185.671961 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -526.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.959776 (E_RNA) where: Base-Base interactions energy: -352.234 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.189 local terms energy: -174.536973 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -461.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.172764 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -144.002 Base-Backbone interact. energy: -1.264 local terms energy: -165.750696 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -33.204 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: 25 Temperature: 1.100000 Total energy: -427.344181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.344181 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.184 local terms energy: -152.245116 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -403.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.945444 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.449 local terms energy: -150.156628 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.955 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -264.117550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.117550 (E_RNA) where: Base-Base interactions energy: -132.173 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.752 local terms energy: -131.192612 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -226.448009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.448009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.448009 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.455 local terms energy: -107.603610 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: 2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -244.245541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.245541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.245541 (E_RNA) where: Base-Base interactions energy: -123.711 where: short stacking energy: -68.996 Base-Backbone interact. energy: 0.288 local terms energy: -120.823066 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -9.659 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -166.252737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.252737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252737 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.736 local terms energy: -103.495025 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: 0.279 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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -567.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385878 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -184.714 Base-Backbone interact. energy: -0.539 local terms energy: -193.868852 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -53.310 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.573998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573998 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -187.815 Base-Backbone interact. energy: -0.628 local terms energy: -176.678163 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.349 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -480.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.713954 (E_RNA) where: Base-Base interactions energy: -310.238 where: short stacking energy: -151.194 Base-Backbone interact. energy: 0.675 local terms energy: -171.150286 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -499.661263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661263 (E_RNA) where: Base-Base interactions energy: -324.977 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.846 local terms energy: -173.837893 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -406.091278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.091278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.091278 (E_RNA) where: Base-Base interactions energy: -249.478 where: short stacking energy: -105.958 Base-Backbone interact. energy: -1.448 local terms energy: -155.164879 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -446.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333590 (E_RNA) where: Base-Base interactions energy: -284.705 where: short stacking energy: -144.540 Base-Backbone interact. energy: -2.123 local terms energy: -159.505109 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -203.127833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.127833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.127833 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.720 local terms energy: -125.904044 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -261.493997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.493997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.493997 (E_RNA) where: Base-Base interactions energy: -143.936 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.585 local terms energy: -116.972967 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -179.116500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.116500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.116500 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -54.121 Base-Backbone interact. energy: 1.035 local terms energy: -94.023869 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -215.494907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.494907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.494907 (E_RNA) where: Base-Base interactions energy: -109.902 where: short stacking energy: -73.907 Base-Backbone interact. energy: -1.597 local terms energy: -103.995200 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -568.354328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.354328 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -177.112 Base-Backbone interact. energy: -1.764 local terms energy: -185.928609 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -545.048760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048760 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.007 local terms energy: -181.400394 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -477.492026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.492026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492026 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.825 local terms energy: -161.683961 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -491.717586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.717586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717586 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -152.131 Base-Backbone interact. energy: -1.581 local terms energy: -155.432573 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -416.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.585346 (E_RNA) where: Base-Base interactions energy: -260.059 where: short stacking energy: -111.017 Base-Backbone interact. energy: -2.523 local terms energy: -154.002637 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -18.198 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -426.894367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.894367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.894367 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -124.535 Base-Backbone interact. energy: -1.387 local terms energy: -137.943121 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -26.378 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -230.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.800546 (E_RNA) where: Base-Base interactions energy: -99.339 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.605 local terms energy: -130.855972 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -22.243 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -261.074752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.074752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.074752 (E_RNA) where: Base-Base interactions energy: -140.203 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.142 local terms energy: -120.730108 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -161.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.501635 (E_RNA) where: Base-Base interactions energy: -57.891 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.964 local terms energy: -102.646469 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -173.341865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.341865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.341865 (E_RNA) where: Base-Base interactions energy: -85.393 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.712 local terms energy: -87.237547 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -588.700316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700316 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -185.848 Base-Backbone interact. energy: -0.875 local terms energy: -189.587814 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -51.286 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -540.313262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.313262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313262 (E_RNA) where: Base-Base interactions energy: -356.682 where: short stacking energy: -171.328 Base-Backbone interact. energy: -1.754 local terms energy: -181.877128 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.910 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -529.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742932 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.193 local terms energy: -174.925746 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -442.608885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.608885 (E_RNA) where: Base-Base interactions energy: -276.196 where: short stacking energy: -133.731 Base-Backbone interact. energy: 0.655 local terms energy: -167.067328 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -482.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868288 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -150.089 Base-Backbone interact. energy: -1.186 local terms energy: -173.690187 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -428.204176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.204176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204176 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -121.033 Base-Backbone interact. energy: 0.357 local terms energy: -164.275583 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -277.805501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.805501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.805501 (E_RNA) where: Base-Base interactions energy: -135.650 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.324 local terms energy: -141.830913 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -15.774 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -200.429344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.429344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429344 (E_RNA) where: Base-Base interactions energy: -76.528 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.427 local terms energy: -123.474235 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -219.635533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.635533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.635533 (E_RNA) where: Base-Base interactions energy: -108.420 where: short stacking energy: -71.366 Base-Backbone interact. energy: 0.017 local terms energy: -111.232590 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -174.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.861351 (E_RNA) where: Base-Base interactions energy: -66.489 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.551 local terms energy: -107.821509 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -599.920106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920106 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -195.527 Base-Backbone interact. energy: -1.073 local terms energy: -189.042350 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.493 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -543.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972880 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.642 local terms energy: -185.628119 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -498.729291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729291 (E_RNA) where: Base-Base interactions energy: -319.291 where: short stacking energy: -153.278 Base-Backbone interact. energy: 1.196 local terms energy: -180.634383 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -440.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317650 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -116.560 Base-Backbone interact. energy: 2.217 local terms energy: -164.349510 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -27.394 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -459.580459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.580459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.580459 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -121.104 Base-Backbone interact. energy: 1.011 local terms energy: -164.216743 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -32.043 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -410.024867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.024867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024867 (E_RNA) where: Base-Base interactions energy: -256.384 where: short stacking energy: -126.808 Base-Backbone interact. energy: 0.115 local terms energy: -153.755877 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -32.625 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -262.470755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.470755 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.430 local terms energy: -123.612664 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -8.772 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -202.459875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.459875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.459875 (E_RNA) where: Base-Base interactions energy: -81.715 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.165 local terms energy: -120.579979 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -10.660 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -192.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.957108 (E_RNA) where: Base-Base interactions energy: -77.894 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.259 local terms energy: -114.803919 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -195.437425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437425 (E_RNA) where: Base-Base interactions energy: -83.206 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.280 local terms energy: -111.951496 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -591.564426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.564426 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.576 local terms energy: -202.533193 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -560.065861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065861 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -156.069 Base-Backbone interact. energy: -1.781 local terms energy: -185.435064 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -508.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618470 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.662 local terms energy: -180.120083 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -433.792300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.792300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.792300 (E_RNA) where: Base-Base interactions energy: -289.809 where: short stacking energy: -121.984 Base-Backbone interact. energy: -1.511 local terms energy: -142.472372 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -23.149 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -502.137702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137702 (E_RNA) where: Base-Base interactions energy: -335.422 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.688 local terms energy: -166.028105 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -424.074071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.074071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.074071 (E_RNA) where: Base-Base interactions energy: -258.584 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.527 local terms energy: -164.963615 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -26.558 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -300.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.811274 (E_RNA) where: Base-Base interactions energy: -157.668 where: short stacking energy: -89.926 Base-Backbone interact. energy: -1.402 local terms energy: -141.741005 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -11.856 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: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -198.550205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.550205 (E_RNA) where: Base-Base interactions energy: -76.766 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.075 local terms energy: -121.709700 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -192.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.984187 (E_RNA) where: Base-Base interactions energy: -72.328 where: short stacking energy: -60.619 Base-Backbone interact. energy: 0.449 local terms energy: -121.105813 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -166.147444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.147444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.147444 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.012 local terms energy: -108.399083 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -589.069530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069530 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.203 local terms energy: -197.270067 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -48.922 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: 31 Temperature: 0.950000 Total energy: -568.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915570 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -187.883 Base-Backbone interact. energy: -1.748 local terms energy: -189.826653 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.875 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -498.683121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683121 (E_RNA) where: Base-Base interactions energy: -326.621 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.354 local terms energy: -171.707866 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -518.784570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.784570 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -152.347 Base-Backbone interact. energy: 0.367 local terms energy: -152.381464 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -431.247252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.247252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.247252 (E_RNA) where: Base-Base interactions energy: -278.211 where: short stacking energy: -130.891 Base-Backbone interact. energy: -1.213 local terms energy: -151.822479 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -421.909536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.909536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.909536 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -122.247 Base-Backbone interact. energy: -1.531 local terms energy: -151.556983 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -270.990910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.990910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.990910 (E_RNA) where: Base-Base interactions energy: -149.696 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.123 local terms energy: -121.172634 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.479 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -217.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.990009 (E_RNA) where: Base-Base interactions energy: -95.613 where: short stacking energy: -71.597 Base-Backbone interact. energy: -1.138 local terms energy: -121.239621 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -195.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.127175 (E_RNA) where: Base-Base interactions energy: -69.714 where: short stacking energy: -59.103 Base-Backbone interact. energy: 0.329 local terms energy: -125.742091 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.342 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -197.334656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.334656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.334656 (E_RNA) where: Base-Base interactions energy: -69.116 where: short stacking energy: -67.199 Base-Backbone interact. energy: 0.055 local terms energy: -128.273802 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -2.814 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: 32 Temperature: 0.900000 Total energy: -560.610363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610363 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -175.011 Base-Backbone interact. energy: 0.114 local terms energy: -184.850064 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -560.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605149 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -167.441 Base-Backbone interact. energy: 0.107 local terms energy: -177.503007 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -535.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603207 (E_RNA) where: Base-Base interactions energy: -353.559 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.378 local terms energy: -181.666273 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -458.425459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.425459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.425459 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.995 local terms energy: -163.523531 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -404.017761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017761 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.557 local terms energy: -153.717945 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -409.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.397190 (E_RNA) where: Base-Base interactions energy: -287.699 where: short stacking energy: -115.625 Base-Backbone interact. energy: 0.293 local terms energy: -121.991134 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -20.620 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: 32 Temperature: 1.200000 Total energy: -241.558101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.558101 (E_RNA) where: Base-Base interactions energy: -110.826 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.468 local terms energy: -130.264116 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -267.490565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.490565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.490565 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -96.885 Base-Backbone interact. energy: 0.240 local terms energy: -121.713387 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -193.363552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.363552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.363552 (E_RNA) where: Base-Base interactions energy: -75.518 where: short stacking energy: -64.722 Base-Backbone interact. energy: -2.187 local terms energy: -115.658599 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -183.558530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.558530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.558530 (E_RNA) where: Base-Base interactions energy: -77.891 where: short stacking energy: -52.978 Base-Backbone interact. energy: -0.346 local terms energy: -105.321403 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -570.567929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567929 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -171.078 Base-Backbone interact. energy: -2.074 local terms energy: -193.983949 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -21.373 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -582.045373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045373 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -186.175 Base-Backbone interact. energy: 2.679 local terms energy: -186.840980 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -524.503231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503231 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -160.432 Base-Backbone interact. energy: -2.500 local terms energy: -178.954168 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -42.432 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -447.470184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.470184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.470184 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.786 local terms energy: -168.653737 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -393.262039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.262039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.262039 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.957 local terms energy: -141.449174 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -411.559505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.559505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.559505 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -103.759 Base-Backbone interact. energy: 0.086 local terms energy: -141.028482 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -225.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.077247 (E_RNA) where: Base-Base interactions energy: -97.919 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.744 local terms energy: -126.413974 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -190.187937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.187937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.187937 (E_RNA) where: Base-Base interactions energy: -72.601 where: short stacking energy: -53.942 Base-Backbone interact. energy: -0.606 local terms energy: -116.980880 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -266.745065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.745065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.745065 (E_RNA) where: Base-Base interactions energy: -140.357 where: short stacking energy: -84.454 Base-Backbone interact. energy: 0.056 local terms energy: -126.443937 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -14.023 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -161.944560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.944560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.944560 (E_RNA) where: Base-Base interactions energy: -59.692 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.540 local terms energy: -101.712386 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -596.112941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112941 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.376 local terms energy: -191.462978 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -587.865236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865236 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -176.450 Base-Backbone interact. energy: 2.820 local terms energy: -186.714186 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -525.299405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299405 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.596 local terms energy: -174.936737 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -467.088784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.088784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.088784 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.522 local terms energy: -175.165798 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -427.377775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.377775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.377775 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -130.422 Base-Backbone interact. energy: -1.846 local terms energy: -140.394885 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -359.191850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.191850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.191850 (E_RNA) where: Base-Base interactions energy: -220.674 where: short stacking energy: -102.781 Base-Backbone interact. energy: -1.278 local terms energy: -137.240169 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -259.920390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.920390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.920390 (E_RNA) where: Base-Base interactions energy: -121.005 where: short stacking energy: -88.146 Base-Backbone interact. energy: -1.658 local terms energy: -137.256721 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -208.760447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.760447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.760447 (E_RNA) where: Base-Base interactions energy: -91.087 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.212 local terms energy: -117.461309 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -189.069063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.069063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.069063 (E_RNA) where: Base-Base interactions energy: -73.887 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.172 local terms energy: -115.009236 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -172.767305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.767305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.767305 (E_RNA) where: Base-Base interactions energy: -87.584 where: short stacking energy: -53.461 Base-Backbone interact. energy: -1.000 local terms energy: -84.183219 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: 9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -601.932960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932960 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -197.386 Base-Backbone interact. energy: 0.294 local terms energy: -199.083100 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -549.327589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327589 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.043 local terms energy: -184.616762 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -577.175938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175938 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.541 local terms energy: -196.645107 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.349 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -472.638695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638695 (E_RNA) where: Base-Base interactions energy: -307.164 where: short stacking energy: -143.116 Base-Backbone interact. energy: 0.083 local terms energy: -165.557805 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -433.133208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.133208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133208 (E_RNA) where: Base-Base interactions energy: -274.594 where: short stacking energy: -133.911 Base-Backbone interact. energy: -1.728 local terms energy: -156.811444 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -347.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.057332 (E_RNA) where: Base-Base interactions energy: -200.683 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.812 local terms energy: -145.561916 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -256.996487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.996487 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -81.972 Base-Backbone interact. energy: 0.975 local terms energy: -138.056311 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -250.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.330819 (E_RNA) where: Base-Base interactions energy: -131.275 where: short stacking energy: -69.593 Base-Backbone interact. energy: -1.515 local terms energy: -117.540254 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -7.988 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -193.079974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.079974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.079974 (E_RNA) where: Base-Base interactions energy: -82.968 where: short stacking energy: -55.794 Base-Backbone interact. energy: -0.984 local terms energy: -109.128007 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -179.320033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.320033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.320033 (E_RNA) where: Base-Base interactions energy: -81.771 where: short stacking energy: -55.813 Base-Backbone interact. energy: -0.181 local terms energy: -97.367888 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -601.517841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517841 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.109 local terms energy: -194.376862 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.509 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.178111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.178111 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.068 local terms energy: -187.450279 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547211 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -180.244 Base-Backbone interact. energy: -0.547 local terms energy: -191.814606 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -457.545983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.545983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.545983 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -140.570 Base-Backbone interact. energy: -1.139 local terms energy: -170.981921 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.302 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -425.075645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.075645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.075645 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -117.213 Base-Backbone interact. energy: -1.128 local terms energy: -145.587237 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -22.804 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -357.844397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.844397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.844397 (E_RNA) where: Base-Base interactions energy: -210.901 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.361 local terms energy: -146.582789 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -17.762 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -252.703355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.703355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.703355 (E_RNA) where: Base-Base interactions energy: -122.267 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.381 local terms energy: -130.055360 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -240.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.816919 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -73.671 Base-Backbone interact. energy: 1.116 local terms energy: -116.912325 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -11.935 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -177.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.690288 (E_RNA) where: Base-Base interactions energy: -89.807 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.187 local terms energy: -87.696595 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.681969 (E_RNA) where: Base-Base interactions energy: -83.258 where: short stacking energy: -53.398 Base-Backbone interact. energy: 0.402 local terms energy: -105.825717 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004567 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -187.217 Base-Backbone interact. energy: -1.203 local terms energy: -198.471339 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -55.428 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: 37 Temperature: 0.950000 Total energy: -576.840672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840672 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -180.908 Base-Backbone interact. energy: -2.167 local terms energy: -188.632745 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -22.836 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -546.792104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792104 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -170.268 Base-Backbone interact. energy: -1.577 local terms energy: -188.183546 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -45.992 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -500.061162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061162 (E_RNA) where: Base-Base interactions energy: -307.959 where: short stacking energy: -148.671 Base-Backbone interact. energy: 0.114 local terms energy: -192.216654 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -47.542 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -427.353628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.353628 (E_RNA) where: Base-Base interactions energy: -277.352 where: short stacking energy: -127.677 Base-Backbone interact. energy: 0.408 local terms energy: -150.409861 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -376.554009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554009 (E_RNA) where: Base-Base interactions energy: -212.540 where: short stacking energy: -99.993 Base-Backbone interact. energy: -1.591 local terms energy: -162.423009 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -278.751216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.751216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.751216 (E_RNA) where: Base-Base interactions energy: -137.367 where: short stacking energy: -93.103 Base-Backbone interact. energy: 0.155 local terms energy: -141.539134 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -260.974069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.974069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.974069 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.769 local terms energy: -124.216714 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -13.262 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -176.610354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.610354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.610354 (E_RNA) where: Base-Base interactions energy: -64.410 where: short stacking energy: -54.941 Base-Backbone interact. energy: 1.705 local terms energy: -113.905628 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -184.245671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.245671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.245671 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -59.961 Base-Backbone interact. energy: -1.626 local terms energy: -113.847243 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -3.172 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: 38 Temperature: 0.900000 Total energy: -583.109164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109164 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -185.109 Base-Backbone interact. energy: -0.275 local terms energy: -196.246718 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -606.051698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051698 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -202.356 Base-Backbone interact. energy: -1.521 local terms energy: -200.085338 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -521.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.205569 (E_RNA) where: Base-Base interactions energy: -354.810 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.141 local terms energy: -166.254619 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -499.579947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579947 (E_RNA) where: Base-Base interactions energy: -330.561 where: short stacking energy: -153.633 Base-Backbone interact. energy: 0.055 local terms energy: -169.074583 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -417.055129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055129 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -128.114 Base-Backbone interact. energy: 1.130 local terms energy: -161.399388 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -375.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343045 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.544 local terms energy: -132.908458 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -19.103 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -252.212161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212161 (E_RNA) where: Base-Base interactions energy: -134.504 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.426 local terms energy: -117.282491 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -219.764186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.764186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.764186 (E_RNA) where: Base-Base interactions energy: -105.336 where: short stacking energy: -55.856 Base-Backbone interact. energy: 1.506 local terms energy: -115.933814 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -251.419198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.419198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.419198 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.536 local terms energy: -111.005930 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -16.202 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -164.596747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.596747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.596747 (E_RNA) where: Base-Base interactions energy: -59.188 where: short stacking energy: -43.157 Base-Backbone interact. energy: -1.078 local terms energy: -104.330183 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: 3.856 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -602.540958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540958 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -175.761 Base-Backbone interact. energy: -1.010 local terms energy: -195.797111 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.841 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -597.695475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695475 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -195.805 Base-Backbone interact. energy: -0.324 local terms energy: -191.949402 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -525.812295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812295 (E_RNA) where: Base-Base interactions energy: -346.938 where: short stacking energy: -148.138 Base-Backbone interact. energy: -2.239 local terms energy: -176.635252 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -30.147 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -461.855131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855131 (E_RNA) where: Base-Base interactions energy: -275.707 where: short stacking energy: -126.473 Base-Backbone interact. energy: -1.197 local terms energy: -184.950801 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -459.298018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.298018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.298018 (E_RNA) where: Base-Base interactions energy: -304.734 where: short stacking energy: -134.706 Base-Backbone interact. energy: 0.144 local terms energy: -154.707650 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -36.651 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -380.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446922 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -104.079 Base-Backbone interact. energy: -1.298 local terms energy: -152.941113 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -240.766306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.766306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.766306 (E_RNA) where: Base-Base interactions energy: -119.096 where: short stacking energy: -63.269 Base-Backbone interact. energy: 1.033 local terms energy: -122.703841 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -286.473209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.473209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.473209 (E_RNA) where: Base-Base interactions energy: -170.717 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.612 local terms energy: -115.144321 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -178.236020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.236020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.236020 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.358 local terms energy: -114.193246 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -2.889 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -182.531978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531978 (E_RNA) where: Base-Base interactions energy: -79.474 where: short stacking energy: -62.604 Base-Backbone interact. energy: 2.911 local terms energy: -105.968576 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -616.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363612 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -194.878 Base-Backbone interact. energy: -0.037 local terms energy: -209.398737 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -580.549858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549858 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -169.145 Base-Backbone interact. energy: -1.588 local terms energy: -192.855783 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.236 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031698 (E_RNA) where: Base-Base interactions energy: -361.382 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.726 local terms energy: -183.923861 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -447.853989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.853989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853989 (E_RNA) where: Base-Base interactions energy: -278.390 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.242 local terms energy: -169.222177 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -467.315154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.315154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.315154 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.129 local terms energy: -159.468892 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -378.030520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.030520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.030520 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.636 local terms energy: -136.238413 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -306.564686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.564686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.564686 (E_RNA) where: Base-Base interactions energy: -169.696 where: short stacking energy: -81.178 Base-Backbone interact. energy: -1.240 local terms energy: -135.629164 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -17.320 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -265.265809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265809 (E_RNA) where: Base-Base interactions energy: -153.575 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.523 local terms energy: -111.167199 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -191.397246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.397246 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.843 local terms energy: -124.742779 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -166.739694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.739694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.739694 (E_RNA) where: Base-Base interactions energy: -58.318 where: short stacking energy: -43.288 Base-Backbone interact. energy: -1.104 local terms energy: -107.318067 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672569 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -188.943 Base-Backbone interact. energy: -1.568 local terms energy: -194.884013 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -51.653 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -572.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418895 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -166.396 Base-Backbone interact. energy: -1.327 local terms energy: -185.012800 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -542.816350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.816350 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.253 local terms energy: -178.214077 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -35.596 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -446.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.271206 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -126.578 Base-Backbone interact. energy: -1.336 local terms energy: -173.858020 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.525 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -465.032138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032138 (E_RNA) where: Base-Base interactions energy: -302.914 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.948 local terms energy: -161.169928 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -350.425278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.425278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.425278 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.452 local terms energy: -138.175700 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -350.424624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.424624 (E_RNA) where: Base-Base interactions energy: -204.144 where: short stacking energy: -105.980 Base-Backbone interact. energy: 1.885 local terms energy: -148.165905 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -308.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.800198 (E_RNA) where: Base-Base interactions energy: -178.225 where: short stacking energy: -97.245 Base-Backbone interact. energy: -1.076 local terms energy: -129.499573 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -17.671 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -191.513970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.513970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.513970 (E_RNA) where: Base-Base interactions energy: -57.955 where: short stacking energy: -48.654 Base-Backbone interact. energy: -1.055 local terms energy: -132.503532 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -173.931872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.931872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.931872 (E_RNA) where: Base-Base interactions energy: -57.902 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.781 local terms energy: -115.249449 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: 7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.353054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353054 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.390 local terms energy: -186.155181 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -587.756212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756212 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -181.479 Base-Backbone interact. energy: -1.303 local terms energy: -198.179543 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -550.600726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600726 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.751 local terms energy: -177.352169 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -41.545 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -440.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.552939 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.767 local terms energy: -168.933063 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -40.983 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -467.420655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.420655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420655 (E_RNA) where: Base-Base interactions energy: -304.370 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.513 local terms energy: -162.537734 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -342.912391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.912391 (E_RNA) where: Base-Base interactions energy: -183.351 where: short stacking energy: -94.177 Base-Backbone interact. energy: -0.673 local terms energy: -158.888422 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -21.189 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -325.819632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.819632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819632 (E_RNA) where: Base-Base interactions energy: -190.425 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.362 local terms energy: -135.033307 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -347.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.749879 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -102.518 Base-Backbone interact. energy: 2.198 local terms energy: -145.814996 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -20.340 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -196.228936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.228936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.228936 (E_RNA) where: Base-Base interactions energy: -75.000 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.039 local terms energy: -121.190038 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -174.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.923474 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -46.546 Base-Backbone interact. energy: 1.721 local terms energy: -114.577554 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: 6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -585.243863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243863 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.933 local terms energy: -181.513558 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.316 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -588.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043451 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -189.189 Base-Backbone interact. energy: -0.627 local terms energy: -188.478245 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -557.927804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927804 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.733 local terms energy: -179.287572 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -42.406 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -461.211219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.211219 (E_RNA) where: Base-Base interactions energy: -287.810 where: short stacking energy: -131.858 Base-Backbone interact. energy: -1.269 local terms energy: -172.132962 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -495.017015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.017015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017015 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.628 local terms energy: -178.547839 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -44.232 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -336.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.916806 (E_RNA) where: Base-Base interactions energy: -200.116 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.360 local terms energy: -136.441011 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -338.089959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.089959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.089959 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -99.134 Base-Backbone interact. energy: -1.201 local terms energy: -152.984385 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -347.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.950216 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.394 local terms energy: -145.606893 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -187.005809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.005809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.005809 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -43.367 Base-Backbone interact. energy: -0.420 local terms energy: -122.199656 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -187.302909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.302909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.302909 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -59.530 Base-Backbone interact. energy: 0.844 local terms energy: -108.510470 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.346353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346353 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -191.484 Base-Backbone interact. energy: -0.037 local terms energy: -194.334147 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.306634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306634 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.831 local terms energy: -192.666513 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -544.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912535 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.677 local terms energy: -176.879860 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -456.755336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.755336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.755336 (E_RNA) where: Base-Base interactions energy: -299.248 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.523 local terms energy: -156.984325 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -468.391858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391858 (E_RNA) where: Base-Base interactions energy: -300.078 where: short stacking energy: -146.434 Base-Backbone interact. energy: -1.222 local terms energy: -167.092065 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -360.127442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.127442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.127442 (E_RNA) where: Base-Base interactions energy: -216.312 where: short stacking energy: -98.852 Base-Backbone interact. energy: -1.988 local terms energy: -141.826955 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -363.793136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793136 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.222 local terms energy: -120.735981 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -20.958 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -330.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.718072 (E_RNA) where: Base-Base interactions energy: -195.248 where: short stacking energy: -107.069 Base-Backbone interact. energy: 2.750 local terms energy: -138.219244 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -186.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608720 (E_RNA) where: Base-Base interactions energy: -68.795 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.450 local terms energy: -117.364155 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -13.998 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -168.639011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.639011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.639011 (E_RNA) where: Base-Base interactions energy: -66.716 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.489 local terms energy: -101.433401 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: 6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -596.318749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318749 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -178.596 Base-Backbone interact. energy: -1.341 local terms energy: -198.238692 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -584.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153047 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.911 local terms energy: -194.339875 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -538.992782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992782 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.532 local terms energy: -171.171801 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -34.190 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -482.943575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.943575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943575 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.265 local terms energy: -164.769253 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -460.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822297 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.460 local terms energy: -167.874337 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.129 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -356.524614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.524614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.524614 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -106.883 Base-Backbone interact. energy: -1.797 local terms energy: -138.188877 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -20.773 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -377.272425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272425 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -119.085 Base-Backbone interact. energy: -1.438 local terms energy: -124.494774 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -327.330796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.330796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330796 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -118.818 Base-Backbone interact. energy: 0.577 local terms energy: -133.768792 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -22.742 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -184.949865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949865 (E_RNA) where: Base-Base interactions energy: -76.252 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.552 local terms energy: -108.146718 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -183.337476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.337476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.337476 (E_RNA) where: Base-Base interactions energy: -80.528 where: short stacking energy: -67.048 Base-Backbone interact. energy: 1.547 local terms energy: -104.355609 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -2.035 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -599.101691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101691 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -183.376 Base-Backbone interact. energy: 0.006 local terms energy: -191.004252 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -592.072110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072110 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -182.500 Base-Backbone interact. energy: -0.404 local terms energy: -207.326003 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -56.857 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -550.642676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642676 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -168.054 Base-Backbone interact. energy: 1.725 local terms energy: -164.786266 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -477.083467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083467 (E_RNA) where: Base-Base interactions energy: -314.550 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.165 local terms energy: -162.368261 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -436.668841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.668841 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -129.137 Base-Backbone interact. energy: 1.665 local terms energy: -158.372257 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -398.367997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.367997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367997 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -119.994 Base-Backbone interact. energy: -2.363 local terms energy: -169.938775 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -27.341 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: 46 Temperature: 1.200000 Total energy: -372.207749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.207749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207749 (E_RNA) where: Base-Base interactions energy: -230.856 where: short stacking energy: -107.710 Base-Backbone interact. energy: 0.799 local terms energy: -142.150316 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -300.188246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188246 (E_RNA) where: Base-Base interactions energy: -175.651 where: short stacking energy: -90.055 Base-Backbone interact. energy: 0.724 local terms energy: -125.260854 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -202.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.347807 (E_RNA) where: Base-Base interactions energy: -95.117 where: short stacking energy: -60.324 Base-Backbone interact. energy: 0.804 local terms energy: -108.034925 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -181.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.631035 (E_RNA) where: Base-Base interactions energy: -77.426 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.577 local terms energy: -103.627688 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.025688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025688 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.676 local terms energy: -196.813206 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -54.309 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.061578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061578 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -188.693 Base-Backbone interact. energy: -0.727 local terms energy: -204.536800 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -545.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019222 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -148.937 Base-Backbone interact. energy: 0.681 local terms energy: -173.305641 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -479.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130649 (E_RNA) where: Base-Base interactions energy: -310.383 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.315 local terms energy: -168.432225 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.990 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -449.563746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.563746 (E_RNA) where: Base-Base interactions energy: -298.445 where: short stacking energy: -141.141 Base-Backbone interact. energy: 0.200 local terms energy: -151.318893 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.263 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -389.085863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085863 (E_RNA) where: Base-Base interactions energy: -247.611 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.640 local terms energy: -140.834612 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.731579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731579 (E_RNA) where: Base-Base interactions energy: -210.439 where: short stacking energy: -84.290 Base-Backbone interact. energy: -1.616 local terms energy: -135.675849 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -6.978 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -306.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.927540 (E_RNA) where: Base-Base interactions energy: -177.221 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.913 local terms energy: -128.793474 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -198.581353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.581353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.581353 (E_RNA) where: Base-Base interactions energy: -100.768 where: short stacking energy: -58.887 Base-Backbone interact. energy: -1.700 local terms energy: -96.113524 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: 2.539 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -167.345641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.345641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.345641 (E_RNA) where: Base-Base interactions energy: -65.028 where: short stacking energy: -57.859 Base-Backbone interact. energy: 0.384 local terms energy: -102.700786 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -600.933524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933524 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -192.713 Base-Backbone interact. energy: -0.447 local terms energy: -192.775870 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -56.200 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: 48 Temperature: 0.950000 Total energy: -581.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864120 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -180.233 Base-Backbone interact. energy: -2.582 local terms energy: -197.452113 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -519.813491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813491 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.343 local terms energy: -189.612283 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -523.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.033784 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.438 local terms energy: -158.008299 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -397.056137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.056137 (E_RNA) where: Base-Base interactions energy: -237.051 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.810 local terms energy: -159.195087 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -29.544 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -407.028116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.028116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.028116 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.682 local terms energy: -142.193331 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -352.345347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.345347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.345347 (E_RNA) where: Base-Base interactions energy: -224.899 where: short stacking energy: -106.778 Base-Backbone interact. energy: -2.007 local terms energy: -125.439454 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -318.036853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.036853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.036853 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -109.708 Base-Backbone interact. energy: 2.767 local terms energy: -118.968913 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.100 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -178.277623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.277623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.277623 (E_RNA) where: Base-Base interactions energy: -67.070 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.609 local terms energy: -110.598484 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -175.748562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.748562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.748562 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -60.918 Base-Backbone interact. energy: -1.033 local terms energy: -110.266962 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 1.028 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -612.570585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570585 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -208.825 Base-Backbone interact. energy: -0.045 local terms energy: -202.268779 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -576.567089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567089 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -179.340 Base-Backbone interact. energy: 0.368 local terms energy: -198.025888 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -494.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181959 (E_RNA) where: Base-Base interactions energy: -308.716 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.410 local terms energy: -185.056320 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -547.947030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947030 (E_RNA) where: Base-Base interactions energy: -373.406 where: short stacking energy: -142.750 Base-Backbone interact. energy: 1.539 local terms energy: -176.080254 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -30.585 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -443.597229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.597229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.597229 (E_RNA) where: Base-Base interactions energy: -290.199 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.413 local terms energy: -152.985416 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.384 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -382.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.423516 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -121.961 Base-Backbone interact. energy: 2.870 local terms energy: -143.874525 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -363.682322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.682322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.682322 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.342 local terms energy: -136.688150 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -25.040 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -313.324761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.324761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.324761 (E_RNA) where: Base-Base interactions energy: -165.618 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.448 local terms energy: -147.259383 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -166.531666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.531666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.531666 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.418 local terms energy: -100.931016 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 1.181 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -166.241261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.241261 (E_RNA) where: Base-Base interactions energy: -72.362 where: short stacking energy: -52.193 Base-Backbone interact. energy: 0.757 local terms energy: -94.636250 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -19.144 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -602.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787059 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.375 local terms energy: -206.735512 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -54.697 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: 50 Temperature: 0.950000 Total energy: -558.422813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422813 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -162.797 Base-Backbone interact. energy: -1.141 local terms energy: -179.986339 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -575.015045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015045 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.298 local terms energy: -176.886803 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -488.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.978095 (E_RNA) where: Base-Base interactions energy: -299.918 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.607 local terms energy: -188.453284 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -467.531714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.531714 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -137.252 Base-Backbone interact. energy: 1.093 local terms energy: -161.528052 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.365 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -411.879709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.879709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.879709 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.696 local terms energy: -149.226539 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -27.327 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -342.371711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.371711 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.449 local terms energy: -141.738001 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -20.146 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -312.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.404259 (E_RNA) where: Base-Base interactions energy: -163.066 where: short stacking energy: -87.273 Base-Backbone interact. energy: 0.914 local terms energy: -150.252127 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -15.730 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -192.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.260128 (E_RNA) where: Base-Base interactions energy: -86.602 where: short stacking energy: -68.534 Base-Backbone interact. energy: -1.391 local terms energy: -104.267200 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -0.122 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -178.770120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.770120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.770120 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.731 local terms energy: -106.640354 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -603.951615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951615 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -186.887 Base-Backbone interact. energy: -0.461 local terms energy: -195.195083 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -582.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936831 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -183.358 Base-Backbone interact. energy: -0.929 local terms energy: -168.131048 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -534.929600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929600 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.527 local terms energy: -176.994358 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -475.540174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540174 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -134.534 Base-Backbone interact. energy: -1.217 local terms energy: -165.229175 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -470.166832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166832 (E_RNA) where: Base-Base interactions energy: -296.154 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.302 local terms energy: -173.711063 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -371.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573947 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -103.420 Base-Backbone interact. energy: -1.170 local terms energy: -144.888530 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -337.814468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.814468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.814468 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.645 local terms energy: -128.170033 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -276.084543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084543 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.274 local terms energy: -120.118263 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -186.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.430902 (E_RNA) where: Base-Base interactions energy: -81.762 where: short stacking energy: -61.924 Base-Backbone interact. energy: -2.506 local terms energy: -102.162547 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -184.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.226053 (E_RNA) where: Base-Base interactions energy: -65.532 where: short stacking energy: -50.920 Base-Backbone interact. energy: -1.861 local terms energy: -116.832863 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.680902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680902 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.019 local terms energy: -204.806634 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -29.433 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -571.343093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343093 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.499 local terms energy: -165.638071 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -36.277 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -559.695058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695058 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.168 local terms energy: -188.762520 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -481.237387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237387 (E_RNA) where: Base-Base interactions energy: -324.055 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.638 local terms energy: -156.544702 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -30.116 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -487.551710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551710 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -147.167 Base-Backbone interact. energy: 0.860 local terms energy: -162.064563 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -390.034910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034910 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -108.541 Base-Backbone interact. energy: 0.751 local terms energy: -145.913575 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -341.414839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.414839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.414839 (E_RNA) where: Base-Base interactions energy: -199.734 where: short stacking energy: -99.333 Base-Backbone interact. energy: 0.058 local terms energy: -141.738330 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -264.879396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.879396 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -82.422 Base-Backbone interact. energy: 0.719 local terms energy: -127.169884 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -194.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.019893 (E_RNA) where: Base-Base interactions energy: -76.585 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.421 local terms energy: -117.013973 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -9.536 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -164.159659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.159659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.159659 (E_RNA) where: Base-Base interactions energy: -55.158 where: short stacking energy: -50.605 Base-Backbone interact. energy: -0.310 local terms energy: -108.691547 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: 11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -620.014268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.014268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.014268 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.416 local terms energy: -210.890645 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -599.376477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376477 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -185.760 Base-Backbone interact. energy: -1.659 local terms energy: -176.021465 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -27.376 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -560.845983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.845983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845983 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.580 local terms energy: -185.588177 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.511 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -482.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120782 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.440 local terms energy: -155.965526 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -26.938 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -479.263684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.263684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.263684 (E_RNA) where: Base-Base interactions energy: -321.194 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.206 local terms energy: -157.864104 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -379.547969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.547969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547969 (E_RNA) where: Base-Base interactions energy: -221.763 where: short stacking energy: -99.078 Base-Backbone interact. energy: -1.630 local terms energy: -156.155493 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -26.416 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -334.507091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507091 (E_RNA) where: Base-Base interactions energy: -194.910 where: short stacking energy: -91.541 Base-Backbone interact. energy: -1.611 local terms energy: -137.985865 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -223.451332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.451332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.451332 (E_RNA) where: Base-Base interactions energy: -96.481 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.669 local terms energy: -126.301459 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -8.402 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: 53 Temperature: 1.300000 Total energy: -250.155872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.155872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.155872 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.351 local terms energy: -113.866597 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -11.439 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -160.331735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.331735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.331735 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -43.446 Base-Backbone interact. energy: -1.165 local terms energy: -110.438461 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235558 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.431 local terms energy: -199.336132 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -53.380 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -595.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856103 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -168.531 Base-Backbone interact. energy: -1.877 local terms energy: -196.795624 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -573.182897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182897 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -177.628 Base-Backbone interact. energy: 0.675 local terms energy: -197.208013 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -504.669409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.669409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.669409 (E_RNA) where: Base-Base interactions energy: -325.777 where: short stacking energy: -158.976 Base-Backbone interact. energy: 2.432 local terms energy: -181.325335 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -461.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.829535 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.641 local terms energy: -153.533666 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -360.731152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731152 (E_RNA) where: Base-Base interactions energy: -221.258 where: short stacking energy: -101.754 Base-Backbone interact. energy: -1.187 local terms energy: -138.285899 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -362.170286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.170286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.170286 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -124.666 Base-Backbone interact. energy: 0.592 local terms energy: -130.884826 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -191.154974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.154974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.154974 (E_RNA) where: Base-Base interactions energy: -70.753 where: short stacking energy: -58.311 Base-Backbone interact. energy: -2.107 local terms energy: -118.295031 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -255.772696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.772696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.772696 (E_RNA) where: Base-Base interactions energy: -128.293 where: short stacking energy: -54.902 Base-Backbone interact. energy: -2.154 local terms energy: -125.325665 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -14.584 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -176.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.586880 (E_RNA) where: Base-Base interactions energy: -55.088 where: short stacking energy: -37.902 Base-Backbone interact. energy: 0.896 local terms energy: -122.395138 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950521 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -177.362 Base-Backbone interact. energy: -1.026 local terms energy: -212.158901 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -589.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525317 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -178.112 Base-Backbone interact. energy: -2.571 local terms energy: -173.182109 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.085 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -580.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155137 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.594 local terms energy: -193.999530 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -481.825768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.825768 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -142.060 Base-Backbone interact. energy: -1.011 local terms energy: -159.948003 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -482.447581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.447581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.447581 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -150.529 Base-Backbone interact. energy: 0.167 local terms energy: -165.252881 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -39.882 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -398.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.017578 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -128.576 Base-Backbone interact. energy: 0.798 local terms energy: -148.751756 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -358.725938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725938 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.099 local terms energy: -158.900644 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -280.786162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.786162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.786162 (E_RNA) where: Base-Base interactions energy: -154.198 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.926 local terms energy: -125.662208 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -176.796647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.796647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.796647 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -29.059 Base-Backbone interact. energy: -2.008 local terms energy: -129.397446 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: 1.516 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -170.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841210 (E_RNA) where: Base-Base interactions energy: -58.906 where: short stacking energy: -56.508 Base-Backbone interact. energy: 0.547 local terms energy: -112.482319 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.880685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880685 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -190.830 Base-Backbone interact. energy: -0.099 local terms energy: -207.261828 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -587.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715004 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -182.792 Base-Backbone interact. energy: 0.443 local terms energy: -178.442057 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -568.085065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085065 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.159 local terms energy: -193.947664 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -477.872272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.872272 (E_RNA) where: Base-Base interactions energy: -310.727 where: short stacking energy: -127.908 Base-Backbone interact. energy: 1.852 local terms energy: -168.997976 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -473.699423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699423 (E_RNA) where: Base-Base interactions energy: -311.755 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.625 local terms energy: -161.319127 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -37.476 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -390.459831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459831 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.376 local terms energy: -161.078309 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -28.697 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -329.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778122 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.464 local terms energy: -137.451547 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -266.205158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.205158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205158 (E_RNA) where: Base-Base interactions energy: -131.088 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.471 local terms energy: -134.646584 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -199.448449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.448449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.448449 (E_RNA) where: Base-Base interactions energy: -71.624 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.967 local terms energy: -126.857129 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -173.436448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.436448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.436448 (E_RNA) where: Base-Base interactions energy: -51.328 where: short stacking energy: -47.494 Base-Backbone interact. energy: 0.648 local terms energy: -122.756135 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -624.856053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.856053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.856053 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -204.698 Base-Backbone interact. energy: -1.272 local terms energy: -195.351137 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -54.240 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -583.576573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576573 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -180.267 Base-Backbone interact. energy: 1.328 local terms energy: -192.847372 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -46.845 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -573.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357902 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -160.539 Base-Backbone interact. energy: 0.214 local terms energy: -181.588718 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -485.482431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.482431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482431 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -138.489 Base-Backbone interact. energy: -1.143 local terms energy: -163.383085 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -442.673896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673896 (E_RNA) where: Base-Base interactions energy: -294.571 where: short stacking energy: -132.678 Base-Backbone interact. energy: 0.810 local terms energy: -148.913669 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -369.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.914119 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.796 local terms energy: -141.857130 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -348.080003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.080003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.080003 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -122.865 Base-Backbone interact. energy: 0.497 local terms energy: -150.995579 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -189.044366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.044366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.044366 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -70.694 Base-Backbone interact. energy: 1.272 local terms energy: -118.485646 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -3.135 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -295.194089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.194089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.194089 (E_RNA) where: Base-Base interactions energy: -158.509 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.404 local terms energy: -136.280716 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -10.536 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -173.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.860563 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -64.205 Base-Backbone interact. energy: 2.467 local terms energy: -111.986868 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -619.131094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.131094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131094 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -194.719 Base-Backbone interact. energy: -0.770 local terms energy: -211.658985 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -54.514 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -582.357203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357203 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.035 local terms energy: -188.416570 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -567.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250238 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.453 local terms energy: -165.313909 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -456.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.328396 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -139.571 Base-Backbone interact. energy: -1.558 local terms energy: -158.831770 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -458.722029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.722029 (E_RNA) where: Base-Base interactions energy: -313.674 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.552 local terms energy: -144.496147 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -373.108045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108045 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.459 local terms energy: -144.661627 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -346.160744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.160744 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.639 local terms energy: -148.192016 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -29.917 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -193.181196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.181196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.181196 (E_RNA) where: Base-Base interactions energy: -84.336 where: short stacking energy: -66.432 Base-Backbone interact. energy: 0.624 local terms energy: -109.469984 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -251.407456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.407456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.407456 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -69.500 Base-Backbone interact. energy: 2.084 local terms energy: -115.422199 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -13.647 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: 58 Temperature: 1.350000 Total energy: -170.364070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.364070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.364070 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -44.112 Base-Backbone interact. energy: -2.847 local terms energy: -106.234736 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: 5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -612.519936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519936 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -192.411 Base-Backbone interact. energy: 0.313 local terms energy: -206.693055 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -572.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503918 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.844 local terms energy: -175.456029 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -590.411845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411845 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.767 local terms energy: -170.998045 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -474.512777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.512777 (E_RNA) where: Base-Base interactions energy: -297.554 where: short stacking energy: -143.511 Base-Backbone interact. energy: -1.717 local terms energy: -175.241917 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -47.963 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -441.151137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.151137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.151137 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.806 local terms energy: -161.461285 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.388 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -371.884898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.884898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884898 (E_RNA) where: Base-Base interactions energy: -242.482 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.574 local terms energy: -128.828799 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -375.077306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077306 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.256 local terms energy: -159.730640 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.633 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -250.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.918022 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.476 local terms energy: -119.402890 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -197.443352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.443352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.443352 (E_RNA) where: Base-Base interactions energy: -78.415 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.631 local terms energy: -118.397927 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -171.978448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.978448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.978448 (E_RNA) where: Base-Base interactions energy: -59.506 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.708 local terms energy: -111.764628 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -568.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373496 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.774 local terms energy: -181.708036 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -597.032150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032150 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -186.489 Base-Backbone interact. energy: 0.904 local terms energy: -195.174322 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -581.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931822 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.976 local terms energy: -176.038433 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.157 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: 60 Temperature: 1.050000 Total energy: -495.511512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511512 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.928 local terms energy: -179.176250 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -488.109969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109969 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.386 local terms energy: -160.375800 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -383.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.280403 (E_RNA) where: Base-Base interactions energy: -227.769 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.675 local terms energy: -154.836755 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -340.773111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.773111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.773111 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.429 local terms energy: -145.939943 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -20.635 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -288.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.956185 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -86.112 Base-Backbone interact. energy: -1.004 local terms energy: -143.008396 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -175.343626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.343626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343626 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -76.778 Base-Backbone interact. energy: 2.396 local terms energy: -94.307878 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -9.275 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -163.582007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.582007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.582007 (E_RNA) where: Base-Base interactions energy: -65.234 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.528 local terms energy: -97.819955 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -594.097981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097981 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -180.191 Base-Backbone interact. energy: -1.027 local terms energy: -206.084586 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -574.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946303 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.875 local terms energy: -180.799413 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -40.443 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -586.137583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137583 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -188.353 Base-Backbone interact. energy: -0.135 local terms energy: -192.992691 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -498.577454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577454 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.668 local terms energy: -174.456937 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -465.812588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812588 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -146.175 Base-Backbone interact. energy: 0.742 local terms energy: -157.958762 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -384.261357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261357 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -121.630 Base-Backbone interact. energy: 0.255 local terms energy: -136.978063 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -22.612 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -322.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.157761 (E_RNA) where: Base-Base interactions energy: -186.176 where: short stacking energy: -99.780 Base-Backbone interact. energy: 0.579 local terms energy: -136.560038 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -258.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.645717 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.519 local terms energy: -123.045775 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -183.936218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.936218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.936218 (E_RNA) where: Base-Base interactions energy: -68.920 where: short stacking energy: -45.536 Base-Backbone interact. energy: -1.155 local terms energy: -113.861983 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -208.401154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401154 (E_RNA) where: Base-Base interactions energy: -79.021 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.564 local terms energy: -128.816097 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -9.842 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -578.992659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992659 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -160.923 Base-Backbone interact. energy: -1.114 local terms energy: -179.687720 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -27.474 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -594.377839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377839 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -178.175 Base-Backbone interact. energy: -0.040 local terms energy: -213.954328 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -562.672690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672690 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -175.567 Base-Backbone interact. energy: -2.359 local terms energy: -178.845271 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -499.349974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.349974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.349974 (E_RNA) where: Base-Base interactions energy: -322.825 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.205 local terms energy: -176.320315 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -489.071782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.071782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071782 (E_RNA) where: Base-Base interactions energy: -320.819 where: short stacking energy: -139.393 Base-Backbone interact. energy: -1.846 local terms energy: -166.406681 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -22.534 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -375.361283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.361283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.361283 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -116.886 Base-Backbone interact. energy: -1.229 local terms energy: -148.189012 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -265.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.610657 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.432 local terms energy: -124.651968 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -306.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606921 (E_RNA) where: Base-Base interactions energy: -181.825 where: short stacking energy: -93.972 Base-Backbone interact. energy: 0.818 local terms energy: -125.599645 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -10.403 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -185.457810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.457810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.457810 (E_RNA) where: Base-Base interactions energy: -91.493 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.534 local terms energy: -93.431075 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: 5.699 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -171.227214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.227214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.227214 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.341 local terms energy: -97.877949 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: 4.717 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -584.132005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132005 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -162.749 Base-Backbone interact. energy: 0.860 local terms energy: -183.190495 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -585.708707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708707 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -190.483 Base-Backbone interact. energy: 0.531 local terms energy: -186.160675 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -562.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079348 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -172.632 Base-Backbone interact. energy: 0.807 local terms energy: -186.202715 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -501.873134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873134 (E_RNA) where: Base-Base interactions energy: -324.273 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.997 local terms energy: -176.603961 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.519550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.519550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519550 (E_RNA) where: Base-Base interactions energy: -315.556 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.857 local terms energy: -182.106873 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -356.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045267 (E_RNA) where: Base-Base interactions energy: -207.100 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.821 local terms energy: -148.123835 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -332.561169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.561169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.561169 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.254 local terms energy: -148.673245 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -342.118166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.118166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118166 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.709 local terms energy: -131.832028 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -18.935 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -196.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.991479 (E_RNA) where: Base-Base interactions energy: -73.683 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.797 local terms energy: -122.511488 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -181.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.419974 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.293 local terms energy: -119.816360 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -598.226546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226546 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.385 local terms energy: -195.627957 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -583.317446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317446 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -179.254 Base-Backbone interact. energy: -1.528 local terms energy: -175.970012 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -534.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771168 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.655 local terms energy: -167.520379 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -560.125303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125303 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -172.325 Base-Backbone interact. energy: -1.076 local terms energy: -175.629816 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -498.178085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.178085 (E_RNA) where: Base-Base interactions energy: -320.644 where: short stacking energy: -132.418 Base-Backbone interact. energy: 1.241 local terms energy: -178.774907 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -377.684194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.684194 (E_RNA) where: Base-Base interactions energy: -238.937 where: short stacking energy: -119.412 Base-Backbone interact. energy: 0.787 local terms energy: -139.534235 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -359.927095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927095 (E_RNA) where: Base-Base interactions energy: -214.353 where: short stacking energy: -124.480 Base-Backbone interact. energy: -1.459 local terms energy: -144.114474 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -272.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.949592 (E_RNA) where: Base-Base interactions energy: -146.437 where: short stacking energy: -90.503 Base-Backbone interact. energy: 0.765 local terms energy: -127.277365 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -206.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.034429 (E_RNA) where: Base-Base interactions energy: -88.508 where: short stacking energy: -80.693 Base-Backbone interact. energy: 2.072 local terms energy: -119.598461 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -188.006857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.006857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.006857 (E_RNA) where: Base-Base interactions energy: -81.237 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.615 local terms energy: -106.154154 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -597.917387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917387 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -185.591 Base-Backbone interact. energy: -0.722 local terms energy: -195.571922 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -56.596 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -571.526937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526937 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.615 local terms energy: -171.081013 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -554.697156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697156 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -157.423 Base-Backbone interact. energy: 0.301 local terms energy: -173.988775 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -565.093131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093131 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -171.043 Base-Backbone interact. energy: 0.166 local terms energy: -174.632165 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -44.716 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -489.676521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.676521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.676521 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -150.929 Base-Backbone interact. energy: -1.187 local terms energy: -176.553577 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -40.938 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -421.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.163570 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.380 local terms energy: -168.155077 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -37.153 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: 65 Temperature: 1.200000 Total energy: -356.789168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.789168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789168 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.483 local terms energy: -124.764498 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -10.557 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -310.524039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.524039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.524039 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.948 local terms energy: -120.695892 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -5.994 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: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -175.359143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.359143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.359143 (E_RNA) where: Base-Base interactions energy: -64.459 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.367 local terms energy: -110.532955 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -206.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.708518 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -59.799 Base-Backbone interact. energy: 2.050 local terms energy: -117.659710 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.230 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -582.081980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081980 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -160.293 Base-Backbone interact. energy: -2.515 local terms energy: -188.262688 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -583.137247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137247 (E_RNA) where: Base-Base interactions energy: -374.526 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.953 local terms energy: -207.658422 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -26.612 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.451556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451556 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -179.750 Base-Backbone interact. energy: -0.474 local terms energy: -188.850849 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471134 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -159.079 Base-Backbone interact. energy: 0.538 local terms energy: -163.609016 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -485.345942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345942 (E_RNA) where: Base-Base interactions energy: -330.865 where: short stacking energy: -148.465 Base-Backbone interact. energy: 2.978 local terms energy: -157.458963 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -421.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.862206 (E_RNA) where: Base-Base interactions energy: -262.954 where: short stacking energy: -143.987 Base-Backbone interact. energy: -1.895 local terms energy: -157.012878 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.988 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -368.602514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.602514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.602514 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.459 local terms energy: -137.429160 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -22.540 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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -315.603198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.603198 (E_RNA) where: Base-Base interactions energy: -185.626 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.741 local terms energy: -129.236589 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -7.965 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -219.277735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.277735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.277735 (E_RNA) where: Base-Base interactions energy: -103.288 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.339 local terms energy: -115.650808 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: 5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -174.402908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.402908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.402908 (E_RNA) where: Base-Base interactions energy: -55.311 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.735 local terms energy: -118.357262 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -596.734294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734294 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.490 local terms energy: -174.822559 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -602.688498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688498 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -193.589 Base-Backbone interact. energy: -0.459 local terms energy: -205.119298 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -593.501042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501042 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -180.951 Base-Backbone interact. energy: -0.593 local terms energy: -189.879627 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -53.219 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -544.987341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.987341 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -155.492 Base-Backbone interact. energy: -2.069 local terms energy: -176.438330 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -482.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.807459 (E_RNA) where: Base-Base interactions energy: -316.705 where: short stacking energy: -148.332 Base-Backbone interact. energy: -1.530 local terms energy: -164.571984 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -359.553424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553424 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -103.681 Base-Backbone interact. energy: -1.160 local terms energy: -138.083135 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -21.596 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -397.316064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316064 (E_RNA) where: Base-Base interactions energy: -247.475 where: short stacking energy: -119.328 Base-Backbone interact. energy: 3.669 local terms energy: -153.509850 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -318.798006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.798006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798006 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -84.477 Base-Backbone interact. energy: -1.026 local terms energy: -118.205551 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -220.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.896874 (E_RNA) where: Base-Base interactions energy: -99.106 where: short stacking energy: -59.974 Base-Backbone interact. energy: 0.544 local terms energy: -122.334376 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -156.924436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.924436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.924436 (E_RNA) where: Base-Base interactions energy: -54.394 where: short stacking energy: -54.175 Base-Backbone interact. energy: 2.344 local terms energy: -104.874047 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -601.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067797 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -194.752 Base-Backbone interact. energy: -0.854 local terms energy: -188.319298 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.629 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -606.069292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069292 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -174.713 Base-Backbone interact. energy: -1.415 local terms energy: -181.647452 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -18.014 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -599.444693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444693 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -180.598 Base-Backbone interact. energy: -1.411 local terms energy: -184.199168 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -548.521604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521604 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.379 local terms energy: -178.083693 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -44.340 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -470.652257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.652257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652257 (E_RNA) where: Base-Base interactions energy: -304.162 where: short stacking energy: -149.571 Base-Backbone interact. energy: 1.077 local terms energy: -167.567654 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -371.773374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.773374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.773374 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -109.733 Base-Backbone interact. energy: 0.192 local terms energy: -139.498713 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -25.894 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -392.003019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.003019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.003019 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.677 local terms energy: -143.863283 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -31.377 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -266.380546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.380546 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -93.184 Base-Backbone interact. energy: 0.344 local terms energy: -120.896594 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -188.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.413313 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -64.611 Base-Backbone interact. energy: -1.326 local terms energy: -112.611076 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -168.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.063381 (E_RNA) where: Base-Base interactions energy: -57.512 where: short stacking energy: -48.627 Base-Backbone interact. energy: 0.202 local terms energy: -110.753608 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -591.925826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925826 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -170.261 Base-Backbone interact. energy: 2.739 local terms energy: -194.809445 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.902164 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.301 local terms energy: -196.377996 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -589.152110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152110 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -156.046 Base-Backbone interact. energy: -2.030 local terms energy: -184.615751 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -42.729 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.780947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780947 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.483 local terms energy: -178.358069 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -462.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.069705 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -140.567 Base-Backbone interact. energy: -2.301 local terms energy: -153.752894 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -378.154075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.154075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.154075 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.611 local terms energy: -153.613421 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -393.126552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.126552 (E_RNA) where: Base-Base interactions energy: -244.955 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.763 local terms energy: -147.408597 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -308.498577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.498577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.498577 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -90.802 Base-Backbone interact. energy: 1.614 local terms energy: -129.628708 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -207.328510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.328510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.328510 (E_RNA) where: Base-Base interactions energy: -96.766 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.712 local terms energy: -109.850697 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -179.941313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.941313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.941313 (E_RNA) where: Base-Base interactions energy: -73.198 where: short stacking energy: -59.400 Base-Backbone interact. energy: 5.903 local terms energy: -112.646443 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -626.440921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.440921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.440921 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -183.844 Base-Backbone interact. energy: -1.266 local terms energy: -195.432080 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -56.270 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: 70 Temperature: 0.950000 Total energy: -569.401626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401626 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -171.284 Base-Backbone interact. energy: 1.265 local terms energy: -188.931996 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -557.583767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583767 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.685 local terms energy: -167.934030 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.809 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -545.510812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510812 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.474 local terms energy: -166.401548 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -410.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.967860 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -120.786 Base-Backbone interact. energy: -1.025 local terms energy: -168.001816 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -431.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.786846 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -123.802 Base-Backbone interact. energy: 0.137 local terms energy: -154.915601 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -40.523 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -389.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.861786 (E_RNA) where: Base-Base interactions energy: -254.464 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.282 local terms energy: -135.115490 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -333.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.292465 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -97.161 Base-Backbone interact. energy: -1.064 local terms energy: -128.876111 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -174.265968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.265968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.265968 (E_RNA) where: Base-Base interactions energy: -59.855 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.818 local terms energy: -113.593296 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -15.763 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -160.345931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.345931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.345931 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.700 local terms energy: -113.870839 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -631.820695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.820695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.820695 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -203.447 Base-Backbone interact. energy: -0.638 local terms energy: -197.117533 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -588.182571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182571 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -179.747 Base-Backbone interact. energy: -1.137 local terms energy: -194.959897 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -541.197454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197454 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.377 local terms energy: -178.406296 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -549.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339609 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -156.261 Base-Backbone interact. energy: -1.012 local terms energy: -161.544532 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -404.591056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.591056 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -124.154 Base-Backbone interact. energy: 5.916 local terms energy: -158.218646 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -461.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.528555 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -144.911 Base-Backbone interact. energy: 0.653 local terms energy: -171.886384 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -377.988883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.988883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.988883 (E_RNA) where: Base-Base interactions energy: -216.775 where: short stacking energy: -111.663 Base-Backbone interact. energy: -1.558 local terms energy: -159.656192 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -317.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421105 (E_RNA) where: Base-Base interactions energy: -188.784 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.583 local terms energy: -128.054153 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -21.264 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -176.836528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.836528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.836528 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.571 local terms energy: -112.498303 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: 3.955 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -177.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.341562 (E_RNA) where: Base-Base interactions energy: -63.647 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.417 local terms energy: -113.276939 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -2.724 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -642.319048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.319048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.319048 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -198.467 Base-Backbone interact. energy: -0.007 local terms energy: -202.710395 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -58.722 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -579.772939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772939 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.553 local terms energy: -194.635894 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -549.214804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214804 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.393 local terms energy: -176.580497 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -548.133923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133923 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -166.894 Base-Backbone interact. energy: 0.282 local terms energy: -161.588948 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -464.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.605077 (E_RNA) where: Base-Base interactions energy: -293.252 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.710 local terms energy: -170.643325 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -388.599022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.599022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.599022 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -112.037 Base-Backbone interact. energy: -2.312 local terms energy: -134.427017 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -23.364 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -307.863985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.863985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863985 (E_RNA) where: Base-Base interactions energy: -179.151 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.340 local terms energy: -128.373509 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -13.194 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -326.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.919960 (E_RNA) where: Base-Base interactions energy: -187.345 where: short stacking energy: -104.840 Base-Backbone interact. energy: -1.063 local terms energy: -138.512449 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.173 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -173.501712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.501712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.501712 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -47.423 Base-Backbone interact. energy: 1.113 local terms energy: -102.395413 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -169.900269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.900269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.900269 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -55.514 Base-Backbone interact. energy: -1.020 local terms energy: -105.968911 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -0.888 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -648.372901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.372901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372901 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.960 local terms energy: -211.092008 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -572.134584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134584 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.960 local terms energy: -190.127302 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.013409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013409 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.352 local terms energy: -180.594198 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -536.929217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929217 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -155.225 Base-Backbone interact. energy: -1.117 local terms energy: -166.033088 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -23.723 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: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -453.995536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.995536 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.318 local terms energy: -168.352574 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -389.964930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964930 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -111.251 Base-Backbone interact. energy: 1.449 local terms energy: -137.267906 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -279.440812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440812 (E_RNA) where: Base-Base interactions energy: -143.230 where: short stacking energy: -83.476 Base-Backbone interact. energy: -1.148 local terms energy: -135.063692 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -16.761 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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -283.634906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634906 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -93.413 Base-Backbone interact. energy: -1.345 local terms energy: -112.738082 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -193.757602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757602 (E_RNA) where: Base-Base interactions energy: -74.006 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.450 local terms energy: -119.301698 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -168.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.529239 (E_RNA) where: Base-Base interactions energy: -63.064 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.666 local terms energy: -104.799571 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -635.296315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.296315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.296315 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -190.424 Base-Backbone interact. energy: -1.273 local terms energy: -206.738710 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -574.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836183 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -167.667 Base-Backbone interact. energy: -1.074 local terms energy: -167.947535 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -565.439385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439385 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.382 local terms energy: -167.776213 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -556.405990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405990 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -168.637 Base-Backbone interact. energy: -1.035 local terms energy: -186.636881 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.942 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: 74 Temperature: 1.100000 Total energy: -438.027831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.027831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.027831 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.109 local terms energy: -151.449254 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -422.328308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.328308 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -130.970 Base-Backbone interact. energy: -1.636 local terms energy: -152.198079 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -32.348 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -326.957860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.957860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.957860 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -103.081 Base-Backbone interact. energy: -1.736 local terms energy: -124.445085 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -286.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.089037 (E_RNA) where: Base-Base interactions energy: -167.703 where: short stacking energy: -88.347 Base-Backbone interact. energy: 1.083 local terms energy: -119.468449 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -167.374929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.374929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.374929 (E_RNA) where: Base-Base interactions energy: -54.478 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.639 local terms energy: -112.258263 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -168.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.769676 (E_RNA) where: Base-Base interactions energy: -66.695 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.877 local terms energy: -101.197500 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: 3.881 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -637.549943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.549943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.549943 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.288 local terms energy: -205.092229 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -576.004748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004748 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -161.817 Base-Backbone interact. energy: -1.373 local terms energy: -193.683134 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -568.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681520 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -162.576 Base-Backbone interact. energy: -2.588 local terms energy: -168.010920 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -559.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629621 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -182.081 Base-Backbone interact. energy: -0.898 local terms energy: -182.965324 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -471.827340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.827340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.827340 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -134.985 Base-Backbone interact. energy: 0.105 local terms energy: -178.693770 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -402.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.558997 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.391 local terms energy: -168.626547 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -336.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.210611 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -115.674 Base-Backbone interact. energy: -1.030 local terms energy: -139.952627 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -276.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.207100 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -79.681 Base-Backbone interact. energy: 0.645 local terms energy: -135.794412 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -184.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.646403 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -44.863 Base-Backbone interact. energy: 0.208 local terms energy: -118.605038 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -183.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.353527 (E_RNA) where: Base-Base interactions energy: -78.330 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.218 local terms energy: -104.804986 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -631.664358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.664358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.664358 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -191.821 Base-Backbone interact. energy: 0.553 local terms energy: -205.576776 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -62.975 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -561.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193247 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -169.761 Base-Backbone interact. energy: 0.010 local terms energy: -184.584308 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -47.344 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -576.468062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468062 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -173.982 Base-Backbone interact. energy: 0.874 local terms energy: -194.969440 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -28.929 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -567.198242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198242 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -162.691 Base-Backbone interact. energy: -1.696 local terms energy: -164.966478 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -42.714 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -439.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444608 (E_RNA) where: Base-Base interactions energy: -282.589 where: short stacking energy: -107.664 Base-Backbone interact. energy: 0.222 local terms energy: -157.077301 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -25.074 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -397.380330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.380330 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -129.387 Base-Backbone interact. energy: -1.662 local terms energy: -149.364590 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -28.651 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -292.394115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394115 (E_RNA) where: Base-Base interactions energy: -163.495 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.185 local terms energy: -128.714243 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -9.614 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -327.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.487001 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.949 local terms energy: -137.132323 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -15.268 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -179.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.905399 (E_RNA) where: Base-Base interactions energy: -73.994 where: short stacking energy: -41.121 Base-Backbone interact. energy: 0.860 local terms energy: -106.770701 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -1.666 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: 76 Temperature: 1.350000 Total energy: -176.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.427702 (E_RNA) where: Base-Base interactions energy: -47.783 where: short stacking energy: -47.444 Base-Backbone interact. energy: 0.236 local terms energy: -128.880855 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -627.733287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.733287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.733287 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -185.599 Base-Backbone interact. energy: -0.466 local terms energy: -204.584330 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -61.270 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: 77 Temperature: 0.950000 Total energy: -596.212192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212192 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.968 local terms energy: -201.898637 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -55.936 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: 77 Temperature: 1.000000 Total energy: -564.071831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071831 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.300 local terms energy: -175.359699 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -557.853909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853909 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -158.038 Base-Backbone interact. energy: -1.094 local terms energy: -175.917774 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -436.488272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.488272 (E_RNA) where: Base-Base interactions energy: -284.014 where: short stacking energy: -123.959 Base-Backbone interact. energy: 1.462 local terms energy: -153.936955 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -375.551222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551222 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -114.647 Base-Backbone interact. energy: 0.041 local terms energy: -154.152135 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -22.358 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -305.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.696274 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.770 local terms energy: -125.764069 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -12.196 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -297.506577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.506577 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -78.207 Base-Backbone interact. energy: 0.292 local terms energy: -139.533220 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -7.939 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -198.696394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.696394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.696394 (E_RNA) where: Base-Base interactions energy: -84.698 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.075 local terms energy: -113.924108 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -15.666 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -168.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.132045 (E_RNA) where: Base-Base interactions energy: -48.669 where: short stacking energy: -45.313 Base-Backbone interact. energy: -1.849 local terms energy: -117.613710 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -621.008728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008728 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -189.252 Base-Backbone interact. energy: -1.299 local terms energy: -202.577708 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -63.186 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: 78 Temperature: 0.950000 Total energy: -586.745635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745635 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.437 local terms energy: -183.653806 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.930756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930756 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -168.732 Base-Backbone interact. energy: 0.333 local terms energy: -190.715863 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -29.820 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -572.369472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369472 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.586 local terms energy: -179.534295 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -436.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.452498 (E_RNA) where: Base-Base interactions energy: -278.941 where: short stacking energy: -124.037 Base-Backbone interact. energy: -1.081 local terms energy: -156.430799 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -362.865350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.865350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.865350 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -122.726 Base-Backbone interact. energy: 0.877 local terms energy: -137.967683 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -310.020975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.020975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.020975 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -87.044 Base-Backbone interact. energy: -1.238 local terms energy: -126.525215 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -335.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043432 (E_RNA) where: Base-Base interactions energy: -210.747 where: short stacking energy: -109.373 Base-Backbone interact. energy: 0.110 local terms energy: -124.406495 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -187.080726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.080726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.080726 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.822 local terms energy: -101.116944 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.047 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -162.056157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.056157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.056157 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -46.062 Base-Backbone interact. energy: 1.211 local terms energy: -110.905526 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -627.646313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.646313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.646313 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.336 local terms energy: -201.727860 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -59.919 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -585.948696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948696 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -173.982 Base-Backbone interact. energy: -1.655 local terms energy: -184.771838 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -582.672918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672918 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -180.974 Base-Backbone interact. energy: -1.297 local terms energy: -192.494563 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -566.501375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501375 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -161.007 Base-Backbone interact. energy: -1.336 local terms energy: -163.468992 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -35.412 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -446.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.824500 (E_RNA) where: Base-Base interactions energy: -294.482 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.426 local terms energy: -151.917386 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -351.567993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.567993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.567993 (E_RNA) where: Base-Base interactions energy: -206.417 where: short stacking energy: -119.999 Base-Backbone interact. energy: -1.314 local terms energy: -143.836517 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -328.206049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.206049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.206049 (E_RNA) where: Base-Base interactions energy: -195.001 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.572 local terms energy: -132.633371 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -14.132 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -321.715561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.715561 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.496 local terms energy: -120.019991 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.994 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -168.043689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.043689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.043689 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -44.609 Base-Backbone interact. energy: 1.480 local terms energy: -99.341262 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: 1.230 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: 79 Temperature: 1.350000 Total energy: -174.004809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.004809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.004809 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -52.883 Base-Backbone interact. energy: 0.019 local terms energy: -111.327485 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -648.114298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.114298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.114298 (E_RNA) where: Base-Base interactions energy: -457.321 where: short stacking energy: -201.102 Base-Backbone interact. energy: -0.933 local terms energy: -189.860608 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -56.455 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -585.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124914 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.737 local terms energy: -188.275935 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -565.899498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899498 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.685 local terms energy: -182.859161 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -34.703 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -548.903454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903454 (E_RNA) where: Base-Base interactions energy: -367.811 where: short stacking energy: -172.477 Base-Backbone interact. energy: 0.397 local terms energy: -181.489399 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -464.275074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.275074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275074 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -136.674 Base-Backbone interact. energy: -2.001 local terms energy: -152.835367 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -29.030 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -351.266953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266953 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -105.860 Base-Backbone interact. energy: -0.383 local terms energy: -150.168128 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -357.953184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.953184 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -99.650 Base-Backbone interact. energy: 0.048 local terms energy: -147.446457 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -18.389 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: 80 Temperature: 1.250000 Total energy: -293.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.326309 (E_RNA) where: Base-Base interactions energy: -177.451 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.630 local terms energy: -115.245329 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.541 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -184.487634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.487634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.487634 (E_RNA) where: Base-Base interactions energy: -63.290 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.223 local terms energy: -120.974622 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -181.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.563852 (E_RNA) where: Base-Base interactions energy: -74.373 where: short stacking energy: -47.787 Base-Backbone interact. energy: 3.998 local terms energy: -111.189443 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -630.706094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.706094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.706094 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -203.251 Base-Backbone interact. energy: -0.895 local terms energy: -184.535755 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -580.678943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678943 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.198 local terms energy: -176.085575 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -580.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320149 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.500 local terms energy: -177.347049 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -536.086701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086701 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -166.548 Base-Backbone interact. energy: -1.467 local terms energy: -167.233800 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -461.925755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.925755 (E_RNA) where: Base-Base interactions energy: -305.204 where: short stacking energy: -144.734 Base-Backbone interact. energy: 0.288 local terms energy: -157.009216 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -371.240107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.240107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240107 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.239 local terms energy: -158.934293 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -22.315 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -320.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270965 (E_RNA) where: Base-Base interactions energy: -187.716 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.207 local terms energy: -132.347650 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -242.520891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.520891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.520891 (E_RNA) where: Base-Base interactions energy: -108.785 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.355 local terms energy: -133.380699 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -258.605405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.605405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.605405 (E_RNA) where: Base-Base interactions energy: -142.620 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.549 local terms energy: -115.435884 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -176.814950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.814950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.814950 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -51.302 Base-Backbone interact. energy: 2.100 local terms energy: -110.151559 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -646.860198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.860198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.860198 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -205.329 Base-Backbone interact. energy: -0.513 local terms energy: -199.061203 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -597.135438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.135438 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -173.993 Base-Backbone interact. energy: -1.114 local terms energy: -196.281688 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -49.835 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.006941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006941 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.961 local terms energy: -186.705532 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.028642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028642 (E_RNA) where: Base-Base interactions energy: -372.052 where: short stacking energy: -171.832 Base-Backbone interact. energy: -1.716 local terms energy: -181.260439 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -464.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.311839 (E_RNA) where: Base-Base interactions energy: -288.616 where: short stacking energy: -136.649 Base-Backbone interact. energy: 0.780 local terms energy: -176.475554 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -386.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910563 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -114.803 Base-Backbone interact. energy: -2.261 local terms energy: -149.124050 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -333.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852157 (E_RNA) where: Base-Base interactions energy: -192.447 where: short stacking energy: -83.368 Base-Backbone interact. energy: -1.234 local terms energy: -140.170292 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -255.715494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.715494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.715494 (E_RNA) where: Base-Base interactions energy: -134.365 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.369 local terms energy: -120.981399 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -254.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.356727 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.257 local terms energy: -112.826110 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -174.466781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.466781 (E_RNA) where: Base-Base interactions energy: -58.563 where: short stacking energy: -54.654 Base-Backbone interact. energy: 0.423 local terms energy: -116.327350 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -646.103715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.103715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.103715 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -204.249 Base-Backbone interact. energy: -1.545 local terms energy: -203.353118 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -580.619161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619161 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.714 local terms energy: -190.636498 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -49.477 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -566.905012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905012 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -154.048 Base-Backbone interact. energy: -1.535 local terms energy: -182.010175 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -547.040199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040199 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -182.011 Base-Backbone interact. energy: -0.970 local terms energy: -175.212825 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.331 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -436.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190448 (E_RNA) where: Base-Base interactions energy: -280.421 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.534 local terms energy: -155.235353 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -30.633 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -371.139892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.139892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139892 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.048 local terms energy: -152.048369 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -311.305468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.305468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.305468 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -91.254 Base-Backbone interact. energy: 0.038 local terms energy: -134.556795 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -248.505494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.505494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.505494 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.989 local terms energy: -115.818906 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -10.406 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.251332 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -78.294 Base-Backbone interact. energy: -1.300 local terms energy: -122.772383 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -164.585313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.585313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.585313 (E_RNA) where: Base-Base interactions energy: -48.342 where: short stacking energy: -48.342 Base-Backbone interact. energy: -0.545 local terms energy: -115.698342 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -648.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.958847 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -204.814 Base-Backbone interact. energy: -0.222 local terms energy: -208.748833 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -580.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497883 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.682 local terms energy: -191.059412 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -50.891 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -581.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470029 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -184.161 Base-Backbone interact. energy: -0.349 local terms energy: -195.378763 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -569.883487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883487 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -158.086 Base-Backbone interact. energy: -1.716 local terms energy: -168.475482 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -448.963739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963739 (E_RNA) where: Base-Base interactions energy: -276.637 where: short stacking energy: -132.540 Base-Backbone interact. energy: -1.245 local terms energy: -171.081369 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -373.219975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.219975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.219975 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.496 local terms energy: -152.257073 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -354.816818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.816818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.816818 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -90.581 Base-Backbone interact. energy: -1.051 local terms energy: -139.714044 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -277.101511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101511 (E_RNA) where: Base-Base interactions energy: -161.166 where: short stacking energy: -75.131 Base-Backbone interact. energy: -1.083 local terms energy: -114.851665 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -240.153473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.153473 (E_RNA) where: Base-Base interactions energy: -132.745 where: short stacking energy: -68.328 Base-Backbone interact. energy: -0.807 local terms energy: -106.601483 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -2.254 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -249.801053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.801053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.801053 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -59.269 Base-Backbone interact. energy: -1.282 local terms energy: -106.458360 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -649.369256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.369256 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -205.004 Base-Backbone interact. energy: -0.037 local terms energy: -204.899718 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -57.314 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.779009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779009 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.716 local terms energy: -196.990209 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -49.615 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: 85 Temperature: 1.000000 Total energy: -551.444220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444220 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -163.647 Base-Backbone interact. energy: -1.144 local terms energy: -175.943059 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -571.354241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354241 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.299 local terms energy: -178.033164 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -436.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.413090 (E_RNA) where: Base-Base interactions energy: -276.650 where: short stacking energy: -130.686 Base-Backbone interact. energy: 0.047 local terms energy: -159.810501 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -379.023379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.023379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.023379 (E_RNA) where: Base-Base interactions energy: -224.606 where: short stacking energy: -114.393 Base-Backbone interact. energy: 0.360 local terms energy: -154.777479 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -332.458770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.458770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.458770 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.934 local terms energy: -133.395466 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -9.017 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -261.245371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.245371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.245371 (E_RNA) where: Base-Base interactions energy: -142.252 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.633 local terms energy: -118.359716 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -0.612 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: 85 Temperature: 1.300000 Total energy: -230.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.922105 (E_RNA) where: Base-Base interactions energy: -107.046 where: short stacking energy: -61.750 Base-Backbone interact. energy: -0.249 local terms energy: -123.626724 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -271.402641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402641 (E_RNA) where: Base-Base interactions energy: -164.124 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.619 local terms energy: -106.660221 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -11.639 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -641.167982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.167982 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -195.554 Base-Backbone interact. energy: -0.676 local terms energy: -205.785052 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -594.752389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752389 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.114 local terms energy: -201.516997 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -557.707402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707402 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -165.232 Base-Backbone interact. energy: -1.512 local terms energy: -184.366153 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -29.732 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -551.095738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095738 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.284 local terms energy: -165.004029 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -451.343073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.343073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.343073 (E_RNA) where: Base-Base interactions energy: -277.465 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.809 local terms energy: -173.069045 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -382.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.739318 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -113.801 Base-Backbone interact. energy: -1.432 local terms energy: -137.134237 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -15.983 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -252.168498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.168498 (E_RNA) where: Base-Base interactions energy: -129.466 where: short stacking energy: -83.005 Base-Backbone interact. energy: 0.551 local terms energy: -123.253132 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -275.673055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.673055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.673055 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.404 local terms energy: -125.128176 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -249.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.995395 (E_RNA) where: Base-Base interactions energy: -129.438 where: short stacking energy: -76.444 Base-Backbone interact. energy: 0.464 local terms energy: -121.021049 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -180.376572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.376572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.376572 (E_RNA) where: Base-Base interactions energy: -90.164 where: short stacking energy: -44.575 Base-Backbone interact. energy: -2.514 local terms energy: -87.698511 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: 6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -630.452625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.452625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.452625 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -184.868 Base-Backbone interact. energy: -0.087 local terms energy: -204.573076 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.052748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052748 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.051 local terms energy: -180.533730 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -54.767 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -566.947237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947237 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -159.970 Base-Backbone interact. energy: 0.830 local terms energy: -184.605843 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -570.992171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992171 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -162.733 Base-Backbone interact. energy: -1.862 local terms energy: -180.971118 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -42.053 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -457.461164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461164 (E_RNA) where: Base-Base interactions energy: -299.797 where: short stacking energy: -137.452 Base-Backbone interact. energy: 0.865 local terms energy: -158.528995 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -380.767482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767482 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -110.210 Base-Backbone interact. energy: -2.493 local terms energy: -145.927938 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -21.386 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -259.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734930 (E_RNA) where: Base-Base interactions energy: -138.042 where: short stacking energy: -87.378 Base-Backbone interact. energy: 0.154 local terms energy: -121.846948 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -254.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.130750 (E_RNA) where: Base-Base interactions energy: -149.823 where: short stacking energy: -69.159 Base-Backbone interact. energy: -0.520 local terms energy: -103.787703 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -243.929384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.929384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.929384 (E_RNA) where: Base-Base interactions energy: -125.206 where: short stacking energy: -73.357 Base-Backbone interact. energy: 0.544 local terms energy: -119.267276 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -217.262151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.262151 (E_RNA) where: Base-Base interactions energy: -97.677 where: short stacking energy: -52.778 Base-Backbone interact. energy: 0.190 local terms energy: -119.774562 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -636.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.444379 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -208.133 Base-Backbone interact. energy: -0.508 local terms energy: -192.015332 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -596.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214656 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.813 local terms energy: -198.293765 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -589.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075606 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -174.347 Base-Backbone interact. energy: -1.406 local terms energy: -188.193588 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -555.707507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707507 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -169.594 Base-Backbone interact. energy: 1.537 local terms energy: -168.733900 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -480.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908301 (E_RNA) where: Base-Base interactions energy: -308.553 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.366 local terms energy: -171.989602 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -41.270 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -401.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.128203 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.958 local terms energy: -151.525768 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -23.293 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -270.626489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.626489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.626489 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -78.183 Base-Backbone interact. energy: -1.611 local terms energy: -137.962089 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -306.267275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267275 (E_RNA) where: Base-Base interactions energy: -169.073 where: short stacking energy: -95.876 Base-Backbone interact. energy: 0.747 local terms energy: -137.941653 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -7.199 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -178.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.236573 (E_RNA) where: Base-Base interactions energy: -86.389 where: short stacking energy: -58.271 Base-Backbone interact. energy: 2.149 local terms energy: -93.997151 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: 9.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -214.947829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.947829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.947829 (E_RNA) where: Base-Base interactions energy: -114.765 where: short stacking energy: -57.528 Base-Backbone interact. energy: -1.096 local terms energy: -99.086606 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -642.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.290396 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -204.963 Base-Backbone interact. energy: -0.745 local terms energy: -208.763410 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -62.047 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -591.649111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649111 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.592 local terms energy: -187.201323 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -576.604692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604692 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.267 local terms energy: -180.355970 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.147297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147297 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -163.273 Base-Backbone interact. energy: 0.405 local terms energy: -177.232238 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -45.972 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -449.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.369475 (E_RNA) where: Base-Base interactions energy: -295.253 where: short stacking energy: -134.374 Base-Backbone interact. energy: 0.506 local terms energy: -154.621767 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -276.163694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.163694 (E_RNA) where: Base-Base interactions energy: -144.851 where: short stacking energy: -89.036 Base-Backbone interact. energy: 0.558 local terms energy: -131.870906 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -364.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695936 (E_RNA) where: Base-Base interactions energy: -218.415 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.124 local terms energy: -146.157055 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -30.598 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -207.098175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.098175 (E_RNA) where: Base-Base interactions energy: -86.537 where: short stacking energy: -63.356 Base-Backbone interact. energy: 1.177 local terms energy: -121.738582 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -248.217382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.217382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.217382 (E_RNA) where: Base-Base interactions energy: -125.303 where: short stacking energy: -68.823 Base-Backbone interact. energy: 4.939 local terms energy: -127.853150 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -222.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.892571 (E_RNA) where: Base-Base interactions energy: -104.841 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.866 local terms energy: -117.185440 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -646.998627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.998627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.998627 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -191.764 Base-Backbone interact. energy: -0.258 local terms energy: -211.463403 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -57.443 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.233491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.233491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233491 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -181.719 Base-Backbone interact. energy: -2.427 local terms energy: -192.162503 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824020 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -176.698 Base-Backbone interact. energy: -2.343 local terms energy: -186.884368 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -557.873571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873571 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -157.258 Base-Backbone interact. energy: -1.981 local terms energy: -173.616701 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -445.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.739407 (E_RNA) where: Base-Base interactions energy: -278.636 where: short stacking energy: -126.782 Base-Backbone interact. energy: -1.902 local terms energy: -165.201311 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -279.853531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.853531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.853531 (E_RNA) where: Base-Base interactions energy: -128.552 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.319 local terms energy: -150.982978 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -354.459005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.459005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.459005 (E_RNA) where: Base-Base interactions energy: -215.420 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.690 local terms energy: -138.348990 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -202.624368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.624368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.624368 (E_RNA) where: Base-Base interactions energy: -92.412 where: short stacking energy: -72.063 Base-Backbone interact. energy: -0.635 local terms energy: -109.577073 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -241.452454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.452454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.452454 (E_RNA) where: Base-Base interactions energy: -135.121 where: short stacking energy: -75.920 Base-Backbone interact. energy: -1.082 local terms energy: -105.248627 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -235.845789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.845789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845789 (E_RNA) where: Base-Base interactions energy: -116.568 where: short stacking energy: -73.808 Base-Backbone interact. energy: 1.709 local terms energy: -120.986978 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -647.614571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.614571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.614571 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -190.433 Base-Backbone interact. energy: -1.865 local terms energy: -211.255327 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -31.323 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -585.971575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971575 (E_RNA) where: Base-Base interactions energy: -388.611 where: short stacking energy: -180.410 Base-Backbone interact. energy: -1.241 local terms energy: -196.119129 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -571.186517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186517 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -169.538 Base-Backbone interact. energy: -1.426 local terms energy: -184.529426 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -553.560650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560650 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.122 local terms energy: -177.386667 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -494.566918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.566918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566918 (E_RNA) where: Base-Base interactions energy: -320.552 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.199 local terms energy: -173.816201 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.122 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -353.688098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.688098 (E_RNA) where: Base-Base interactions energy: -202.317 where: short stacking energy: -99.637 Base-Backbone interact. energy: -1.389 local terms energy: -149.982285 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -260.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036089 (E_RNA) where: Base-Base interactions energy: -124.129 where: short stacking energy: -78.548 Base-Backbone interact. energy: -1.230 local terms energy: -134.676590 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -277.197677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197677 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -77.274 Base-Backbone interact. energy: 0.280 local terms energy: -125.112421 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -180.518378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.518378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.518378 (E_RNA) where: Base-Base interactions energy: -59.959 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.515 local terms energy: -120.044819 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: 4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -251.664752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.664752 (E_RNA) where: Base-Base interactions energy: -122.880 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.452 local terms energy: -128.332977 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -639.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288842 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -192.901 Base-Backbone interact. energy: 1.239 local terms energy: -207.353576 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.381072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381072 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -184.610 Base-Backbone interact. energy: -1.018 local terms energy: -178.771228 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -47.200 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: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -569.156562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156562 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -162.244 Base-Backbone interact. energy: -1.165 local terms energy: -178.598332 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -564.948746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948746 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -171.207 Base-Backbone interact. energy: 0.407 local terms energy: -162.058377 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -485.611547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.611547 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.530 local terms energy: -164.811953 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -38.534 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: 92 Temperature: 1.150000 Total energy: -384.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.848434 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.025 local terms energy: -155.623767 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -283.167821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.167821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.167821 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.509 local terms energy: -109.849374 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -248.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.848316 (E_RNA) where: Base-Base interactions energy: -124.385 where: short stacking energy: -70.379 Base-Backbone interact. energy: 1.378 local terms energy: -125.840502 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -5.829 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -240.317548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.317548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317548 (E_RNA) where: Base-Base interactions energy: -123.596 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.619 local terms energy: -116.102814 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -6.409 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -163.470441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.470441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.470441 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.141 local terms energy: -106.373147 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: 11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -634.352440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.352440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.352440 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.886 local terms energy: -197.591840 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -24.968 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -585.804494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804494 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.787 local terms energy: -184.697674 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -573.602167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602167 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -178.643 Base-Backbone interact. energy: 0.776 local terms energy: -189.460431 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.596 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -556.433213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433213 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.267 local terms energy: -165.451173 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -513.570240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.570240 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -153.396 Base-Backbone interact. energy: 1.671 local terms energy: -176.278819 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -353.263146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.263146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263146 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.684 local terms energy: -142.599857 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -277.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703612 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.070 local terms energy: -131.202002 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -255.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.443027 (E_RNA) where: Base-Base interactions energy: -129.830 where: short stacking energy: -78.222 Base-Backbone interact. energy: -1.208 local terms energy: -124.405300 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -256.252485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.252485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.252485 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -95.029 Base-Backbone interact. energy: -1.066 local terms energy: -112.421020 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -166.961580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.961580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.961580 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.391 local terms energy: -116.189576 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -651.334452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.334452 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -206.810 Base-Backbone interact. energy: -1.636 local terms energy: -205.729863 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449586 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -185.032 Base-Backbone interact. energy: -1.113 local terms energy: -180.497894 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.679625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679625 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -185.735 Base-Backbone interact. energy: 2.051 local terms energy: -183.577474 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -28.467 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -552.822401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822401 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -151.474 Base-Backbone interact. energy: 0.107 local terms energy: -166.223128 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -476.982067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982067 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.751 local terms energy: -154.303522 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -342.812038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.812038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.812038 (E_RNA) where: Base-Base interactions energy: -204.160 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.074 local terms energy: -138.577788 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -259.638020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.638020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.638020 (E_RNA) where: Base-Base interactions energy: -136.709 where: short stacking energy: -72.564 Base-Backbone interact. energy: 1.388 local terms energy: -124.316976 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -11.712 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -263.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.859666 (E_RNA) where: Base-Base interactions energy: -134.198 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.516 local terms energy: -129.146448 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -255.011094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.011094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.011094 (E_RNA) where: Base-Base interactions energy: -126.986 where: short stacking energy: -79.851 Base-Backbone interact. energy: 0.936 local terms energy: -128.961672 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.186758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.186758 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -44.399 Base-Backbone interact. energy: -0.575 local terms energy: -113.694675 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -634.087506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.087506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.087506 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -197.907 Base-Backbone interact. energy: -0.147 local terms energy: -194.333788 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -583.540587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540587 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.085 local terms energy: -182.881074 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -581.167059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167059 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.854 local terms energy: -189.461951 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216383 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -159.839 Base-Backbone interact. energy: -1.880 local terms energy: -158.567328 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -40.712 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -468.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059226 (E_RNA) where: Base-Base interactions energy: -310.127 where: short stacking energy: -137.023 Base-Backbone interact. energy: 0.298 local terms energy: -158.229430 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -356.331110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.331110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331110 (E_RNA) where: Base-Base interactions energy: -223.717 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.918 local terms energy: -131.695636 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -290.277635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.277635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277635 (E_RNA) where: Base-Base interactions energy: -171.145 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.857 local terms energy: -118.275293 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -15.233 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -249.868742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.868742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.868742 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.301 local terms energy: -122.451493 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -288.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.759614 (E_RNA) where: Base-Base interactions energy: -156.126 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.215 local terms energy: -132.418780 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -165.665781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.665781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.665781 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -47.816 Base-Backbone interact. energy: 3.210 local terms energy: -99.467305 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: 5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -645.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.363992 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -192.713 Base-Backbone interact. energy: -2.003 local terms energy: -215.130698 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578111 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.170 local terms energy: -183.279648 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -557.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665935 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -159.410 Base-Backbone interact. energy: -1.234 local terms energy: -170.612960 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -557.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339347 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.399 local terms energy: -176.580319 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.304 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -487.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755070 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.304 local terms energy: -161.930752 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -34.749 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -366.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.496436 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -118.958 Base-Backbone interact. energy: 0.337 local terms energy: -146.142120 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -287.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.885777 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.747 local terms energy: -127.744048 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -304.163727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.163727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.163727 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -97.655 Base-Backbone interact. energy: 0.369 local terms energy: -136.117554 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -14.647 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -368.765015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.765015 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -98.568 Base-Backbone interact. energy: -1.103 local terms energy: -127.263345 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -167.995362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.995362 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.192 local terms energy: -118.993680 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: 0.794 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -632.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.200140 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.123 local terms energy: -200.158829 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -590.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275874 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -171.674 Base-Backbone interact. energy: -2.438 local terms energy: -188.628682 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -52.338 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: 97 Temperature: 1.000000 Total energy: -563.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318568 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.703 local terms energy: -174.022384 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -546.536272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536272 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -153.916 Base-Backbone interact. energy: 4.344 local terms energy: -185.344355 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -45.816 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -466.741225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.741225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.741225 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.394 local terms energy: -162.189012 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -371.913458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.913458 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.390 local terms energy: -149.169927 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -306.567997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.567997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.567997 (E_RNA) where: Base-Base interactions energy: -186.757 where: short stacking energy: -87.889 Base-Backbone interact. energy: 0.732 local terms energy: -120.543022 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -11.322 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -369.535255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535255 (E_RNA) where: Base-Base interactions energy: -223.825 where: short stacking energy: -116.784 Base-Backbone interact. energy: 0.922 local terms energy: -146.632245 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -25.601 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -280.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.413414 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.534 local terms energy: -125.587909 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -171.130974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.130974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.130974 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.340 local terms energy: -112.168587 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -638.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705772 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -201.750 Base-Backbone interact. energy: -0.142 local terms energy: -202.113509 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -57.267 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: 98 Temperature: 0.950000 Total energy: -598.948813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948813 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.942 local terms energy: -194.971830 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.337719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337719 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -168.553 Base-Backbone interact. energy: -1.219 local terms energy: -175.763753 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -543.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452756 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -167.069 Base-Backbone interact. energy: -2.016 local terms energy: -173.702425 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -377.501276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.501276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501276 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -109.513 Base-Backbone interact. energy: -1.182 local terms energy: -162.670011 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -429.033157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.033157 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.993 local terms energy: -154.701684 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -367.115444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115444 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.753 local terms energy: -145.910597 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -257.155743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155743 (E_RNA) where: Base-Base interactions energy: -153.416 where: short stacking energy: -86.435 Base-Backbone interact. energy: 3.203 local terms energy: -106.943441 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -292.375661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.375661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.375661 (E_RNA) where: Base-Base interactions energy: -161.183 where: short stacking energy: -82.259 Base-Backbone interact. energy: 2.803 local terms energy: -133.995243 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -172.268132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.268132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.268132 (E_RNA) where: Base-Base interactions energy: -59.052 where: short stacking energy: -52.703 Base-Backbone interact. energy: -2.087 local terms energy: -111.129147 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -5.960 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -639.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.014904 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -186.873 Base-Backbone interact. energy: -0.856 local terms energy: -216.763262 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -578.517762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517762 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.430 local terms energy: -188.220864 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.970 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -574.207614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207614 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -148.997 Base-Backbone interact. energy: -1.120 local terms energy: -174.923815 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -556.981127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981127 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -164.879 Base-Backbone interact. energy: -2.297 local terms energy: -156.330276 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -39.481 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -393.687714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.687714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687714 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.468 local terms energy: -149.828231 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -454.329449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.329449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.329449 (E_RNA) where: Base-Base interactions energy: -295.920 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.468 local terms energy: -157.940868 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -366.857340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.857340 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.652 local terms energy: -131.609993 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -318.923374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923374 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -94.386 Base-Backbone interact. energy: -2.655 local terms energy: -122.502601 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -269.243020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243020 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.121 local terms energy: -130.506507 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -27.089 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -189.085249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.085249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.085249 (E_RNA) where: Base-Base interactions energy: -79.846 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.421 local terms energy: -108.818107 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -627.663482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663482 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.971 local terms energy: -203.607038 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -577.271310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271310 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.090 local terms energy: -183.789671 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -30.554 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -565.852721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852721 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -152.153 Base-Backbone interact. energy: 0.051 local terms energy: -186.876238 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -556.272586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272586 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.051 local terms energy: -175.494430 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -485.485821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485821 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -134.423 Base-Backbone interact. energy: 5.131 local terms energy: -165.802453 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -381.628591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.628591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.628591 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.240 local terms energy: -150.280787 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -346.208487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.208487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.208487 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -109.304 Base-Backbone interact. energy: 2.640 local terms energy: -133.252638 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -335.734800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.734800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.734800 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -112.400 Base-Backbone interact. energy: 2.456 local terms energy: -133.052292 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -238.224575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.224575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.224575 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -69.975 Base-Backbone interact. energy: -1.537 local terms energy: -122.155218 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -15.203 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -184.975739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.975739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.975739 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -43.900 Base-Backbone interact. energy: -0.801 local terms energy: -113.106578 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -627.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245376 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -197.262 Base-Backbone interact. energy: -1.356 local terms energy: -189.777677 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -580.543600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543600 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.941 local terms energy: -188.069468 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -27.501 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -582.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165910 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.352 local terms energy: -186.150761 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -556.396286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.396286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396286 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -157.939 Base-Backbone interact. energy: 0.163 local terms energy: -181.362882 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.735 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -470.126920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.126920 (E_RNA) where: Base-Base interactions energy: -302.133 where: short stacking energy: -132.731 Base-Backbone interact. energy: -0.931 local terms energy: -167.063508 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -395.629055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.629055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629055 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -112.724 Base-Backbone interact. energy: 1.695 local terms energy: -157.146357 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -331.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849800 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -84.787 Base-Backbone interact. energy: 2.872 local terms energy: -135.435711 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -323.328837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.328837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.328837 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -100.254 Base-Backbone interact. energy: -2.208 local terms energy: -125.586394 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -183.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008934 (E_RNA) where: Base-Base interactions energy: -67.163 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.557 local terms energy: -115.288796 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -188.329663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.329663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.329663 (E_RNA) where: Base-Base interactions energy: -89.433 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.495 local terms energy: -98.402048 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -635.693044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.693044 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -195.974 Base-Backbone interact. energy: -0.899 local terms energy: -201.054925 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -578.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748330 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -172.314 Base-Backbone interact. energy: -1.252 local terms energy: -190.494710 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -562.672734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672734 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -154.106 Base-Backbone interact. energy: 1.715 local terms energy: -176.321819 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -555.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065067 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -153.644 Base-Backbone interact. energy: -1.686 local terms energy: -174.099647 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -454.698436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.698436 (E_RNA) where: Base-Base interactions energy: -284.437 where: short stacking energy: -126.751 Base-Backbone interact. energy: -2.033 local terms energy: -168.228443 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -32.189 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -372.553246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.553246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.553246 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.902 local terms energy: -152.313850 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -342.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165675 (E_RNA) where: Base-Base interactions energy: -209.115 where: short stacking energy: -116.944 Base-Backbone interact. energy: 1.613 local terms energy: -134.663706 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -336.935285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.935285 (E_RNA) where: Base-Base interactions energy: -199.900 where: short stacking energy: -105.699 Base-Backbone interact. energy: 1.407 local terms energy: -138.441965 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -190.450274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.450274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.450274 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -75.050 Base-Backbone interact. energy: 1.260 local terms energy: -97.919612 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -170.661940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.661940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.661940 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.506 local terms energy: -114.358386 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -632.968787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.968787 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -188.886 Base-Backbone interact. energy: -1.712 local terms energy: -206.170758 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -58.111 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -574.955157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955157 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.141 local terms energy: -183.406424 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -560.476437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476437 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -166.038 Base-Backbone interact. energy: -1.025 local terms energy: -176.687908 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -43.821 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -559.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350230 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -169.162 Base-Backbone interact. energy: 0.428 local terms energy: -169.087069 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -41.649 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -477.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085453 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -145.470 Base-Backbone interact. energy: 1.583 local terms energy: -149.721130 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -370.951292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.951292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951292 (E_RNA) where: Base-Base interactions energy: -227.007 where: short stacking energy: -117.907 Base-Backbone interact. energy: 0.745 local terms energy: -144.689137 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -23.601 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -305.385669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.385669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385669 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -85.445 Base-Backbone interact. energy: 2.550 local terms energy: -144.390936 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -316.274768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274768 (E_RNA) where: Base-Base interactions energy: -185.270 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.766 local terms energy: -130.238501 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -18.582 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -193.394897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.394897 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -74.598 Base-Backbone interact. energy: 1.373 local terms energy: -92.896338 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -17.650 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -161.554487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.554487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.554487 (E_RNA) where: Base-Base interactions energy: -53.510 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.523 local terms energy: -107.520835 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -634.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671790 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -186.461 Base-Backbone interact. energy: -1.194 local terms energy: -205.906563 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -581.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862245 (E_RNA) where: Base-Base interactions energy: -400.559 where: short stacking energy: -163.891 Base-Backbone interact. energy: 0.077 local terms energy: -181.380785 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.775299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775299 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -163.268 Base-Backbone interact. energy: 3.112 local terms energy: -195.024492 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -553.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101718 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -165.281 Base-Backbone interact. energy: -1.009 local terms energy: -168.591034 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -455.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.177918 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -116.060 Base-Backbone interact. energy: -1.751 local terms energy: -151.138763 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -375.609929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.609929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.609929 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.390 local terms energy: -144.081828 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -353.056502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.056502 (E_RNA) where: Base-Base interactions energy: -196.658 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.186 local terms energy: -156.212385 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.749 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -359.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600002 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.812 local terms energy: -134.308039 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -192.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.498229 (E_RNA) where: Base-Base interactions energy: -73.563 where: short stacking energy: -61.727 Base-Backbone interact. energy: 0.508 local terms energy: -119.442991 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -168.215536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.215536 (E_RNA) where: Base-Base interactions energy: -70.224 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.218 local terms energy: -97.773439 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -647.299946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.299946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.299946 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -197.722 Base-Backbone interact. energy: -1.258 local terms energy: -203.859873 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -583.545743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545743 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -172.151 Base-Backbone interact. energy: -1.392 local terms energy: -181.033981 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -29.936 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -562.694463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694463 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -164.378 Base-Backbone interact. energy: -1.033 local terms energy: -184.126844 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -535.975034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.975034 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.982 local terms energy: -170.010284 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -491.250026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.250026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.250026 (E_RNA) where: Base-Base interactions energy: -322.938 where: short stacking energy: -157.321 Base-Backbone interact. energy: -1.860 local terms energy: -166.451462 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -374.638621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.638621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.638621 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.567 local terms energy: -147.265590 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -25.996 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -339.241210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241210 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -99.506 Base-Backbone interact. energy: -1.127 local terms energy: -148.195842 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.761 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -328.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.215101 (E_RNA) where: Base-Base interactions energy: -204.363 where: short stacking energy: -101.207 Base-Backbone interact. energy: -0.487 local terms energy: -123.365688 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -189.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.489627 (E_RNA) where: Base-Base interactions energy: -80.979 where: short stacking energy: -63.143 Base-Backbone interact. energy: 3.063 local terms energy: -111.573003 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -181.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255743 (E_RNA) where: Base-Base interactions energy: -74.023 where: short stacking energy: -53.221 Base-Backbone interact. energy: 1.522 local terms energy: -108.755516 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -2.279 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -625.849011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.849011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.849011 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -192.076 Base-Backbone interact. energy: -1.187 local terms energy: -199.500913 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -60.143 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -581.592783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592783 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -174.704 Base-Backbone interact. energy: 0.501 local terms energy: -177.822385 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -564.369003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369003 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -164.230 Base-Backbone interact. energy: 0.117 local terms energy: -186.162050 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.408 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -561.345457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345457 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.314 local terms energy: -182.643733 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -487.150955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.150955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.150955 (E_RNA) where: Base-Base interactions energy: -335.355 where: short stacking energy: -139.714 Base-Backbone interact. energy: 2.212 local terms energy: -154.008340 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -375.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.664373 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.649 local terms energy: -151.966543 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -344.287744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287744 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.013 local terms energy: -138.466401 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -14.051 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -321.548326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548326 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.624 local terms energy: -142.983983 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -14.320 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: 106 Temperature: 1.300000 Total energy: -213.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.872010 (E_RNA) where: Base-Base interactions energy: -101.593 where: short stacking energy: -60.615 Base-Backbone interact. energy: -0.543 local terms energy: -111.735778 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -172.587554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.587554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.587554 (E_RNA) where: Base-Base interactions energy: -66.375 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.415 local terms energy: -105.797501 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: 6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -635.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.418687 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -195.125 Base-Backbone interact. energy: 0.001 local terms energy: -192.801880 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -581.141211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141211 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -164.222 Base-Backbone interact. energy: -1.174 local terms energy: -181.469199 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -574.396191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396191 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.148 local terms energy: -189.329687 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -554.108136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108136 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -157.875 Base-Backbone interact. energy: -1.712 local terms energy: -190.867533 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -500.154189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.154189 (E_RNA) where: Base-Base interactions energy: -330.371 where: short stacking energy: -141.411 Base-Backbone interact. energy: -1.527 local terms energy: -168.256658 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -330.327622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.327622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.327622 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -100.883 Base-Backbone interact. energy: -2.366 local terms energy: -137.454392 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -387.613466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.613466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.613466 (E_RNA) where: Base-Base interactions energy: -254.730 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.744 local terms energy: -132.138812 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -28.852 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -333.233928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.233928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.233928 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -87.851 Base-Backbone interact. energy: 0.717 local terms energy: -146.895607 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -8.874 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -250.679381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.679381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.679381 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -80.685 Base-Backbone interact. energy: -1.309 local terms energy: -115.952568 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -11.702 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -155.719697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.719697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.719697 (E_RNA) where: Base-Base interactions energy: -57.351 where: short stacking energy: -55.697 Base-Backbone interact. energy: 2.400 local terms energy: -100.769182 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.306077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306077 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.075 local terms energy: -191.936196 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -47.629 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -616.210078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.210078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.210078 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.034 local terms energy: -184.845921 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225844 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -173.591 Base-Backbone interact. energy: 0.992 local terms energy: -184.546334 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -50.065 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -548.257313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257313 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -162.090 Base-Backbone interact. energy: 2.012 local terms energy: -174.123583 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -473.678247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.678247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.678247 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -131.562 Base-Backbone interact. energy: -1.388 local terms energy: -168.686084 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -362.494629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.494629 (E_RNA) where: Base-Base interactions energy: -206.365 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.654 local terms energy: -155.475465 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -21.362 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -382.686843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.686843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.686843 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -107.250 Base-Backbone interact. energy: 1.574 local terms energy: -144.797804 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -348.934936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.934936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.934936 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.642 local terms energy: -129.184953 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -177.361261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.361261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.361261 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.311 local terms energy: -115.899946 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -227.679910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.679910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.679910 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -78.682 Base-Backbone interact. energy: 1.486 local terms energy: -86.847198 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -598.624073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624073 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -167.565 Base-Backbone interact. energy: -1.103 local terms energy: -190.042345 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -627.931476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931476 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -186.761 Base-Backbone interact. energy: -0.393 local terms energy: -195.127341 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -554.477503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477503 (E_RNA) where: Base-Base interactions energy: -373.889 where: short stacking energy: -164.912 Base-Backbone interact. energy: 1.042 local terms energy: -181.630251 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -51.395 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -533.782692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782692 (E_RNA) where: Base-Base interactions energy: -356.258 where: short stacking energy: -158.184 Base-Backbone interact. energy: -1.381 local terms energy: -176.144358 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -41.239 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: 109 Temperature: 1.100000 Total energy: -487.047163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047163 (E_RNA) where: Base-Base interactions energy: -309.249 where: short stacking energy: -127.144 Base-Backbone interact. energy: 0.238 local terms energy: -178.035976 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -399.211765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.211765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211765 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.913 local terms energy: -147.355949 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -350.414483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.414483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.414483 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -100.306 Base-Backbone interact. energy: -1.207 local terms energy: -154.363241 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -21.415 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -324.352542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.352542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.352542 (E_RNA) where: Base-Base interactions energy: -193.860 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.019 local terms energy: -130.473642 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -205.750742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.750742 (E_RNA) where: Base-Base interactions energy: -93.445 where: short stacking energy: -61.363 Base-Backbone interact. energy: -0.695 local terms energy: -111.611051 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -171.764631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.764631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.764631 (E_RNA) where: Base-Base interactions energy: -76.318 where: short stacking energy: -47.866 Base-Backbone interact. energy: -1.311 local terms energy: -94.135618 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -643.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.184212 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -196.113 Base-Backbone interact. energy: -0.119 local terms energy: -203.396952 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -59.105 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.370830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370830 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -172.685 Base-Backbone interact. energy: -1.396 local terms energy: -179.370963 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.903 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: 110 Temperature: 1.000000 Total energy: -562.662109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662109 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.823 local terms energy: -182.926561 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -533.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.397482 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.269 local terms energy: -175.298205 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.359 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -486.737640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737640 (E_RNA) where: Base-Base interactions energy: -327.546 where: short stacking energy: -142.081 Base-Backbone interact. energy: 0.477 local terms energy: -159.668102 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -405.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.293720 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.486 local terms energy: -158.882544 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -362.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622736 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -116.537 Base-Backbone interact. energy: 0.151 local terms energy: -131.622516 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -24.473 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -317.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.261324 (E_RNA) where: Base-Base interactions energy: -189.879 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.028 local terms energy: -127.353843 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -29.752 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -234.675715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.675715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.675715 (E_RNA) where: Base-Base interactions energy: -97.253 where: short stacking energy: -51.688 Base-Backbone interact. energy: 0.384 local terms energy: -137.806199 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -9.198 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -169.257762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.257762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.257762 (E_RNA) where: Base-Base interactions energy: -63.525 where: short stacking energy: -58.070 Base-Backbone interact. energy: 1.065 local terms energy: -106.798011 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -630.711053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.711053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.711053 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -188.799 Base-Backbone interact. energy: -0.591 local terms energy: -202.490163 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -616.374376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.374376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.374376 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -173.638 Base-Backbone interact. energy: 0.829 local terms energy: -199.961395 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -46.102 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: 111 Temperature: 1.000000 Total energy: -556.034765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034765 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -171.308 Base-Backbone interact. energy: -1.184 local terms energy: -180.364689 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690109 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.507 local terms energy: -177.256341 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -499.537098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537098 (E_RNA) where: Base-Base interactions energy: -334.949 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.913 local terms energy: -163.675260 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -34.782 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -379.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162768 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -112.812 Base-Backbone interact. energy: -1.169 local terms energy: -148.739755 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.207 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -348.482564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.482564 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -114.098 Base-Backbone interact. energy: 7.590 local terms energy: -130.667209 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -320.948244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.948244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948244 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -105.333 Base-Backbone interact. energy: 1.052 local terms energy: -134.000134 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -21.022 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -255.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.359840 (E_RNA) where: Base-Base interactions energy: -124.913 where: short stacking energy: -72.422 Base-Backbone interact. energy: 1.167 local terms energy: -131.613797 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -7.252 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -169.097847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.097847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.097847 (E_RNA) where: Base-Base interactions energy: -62.878 where: short stacking energy: -54.612 Base-Backbone interact. energy: 1.492 local terms energy: -107.711749 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: 2.086 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -617.672340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.672340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.672340 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -183.631 Base-Backbone interact. energy: -2.104 local terms energy: -179.847611 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.542 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -617.889830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889830 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.307 local terms energy: -198.633021 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -59.904 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -551.081744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081744 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -152.078 Base-Backbone interact. energy: -1.045 local terms energy: -183.430849 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -44.634 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -547.707159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707159 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.503 local terms energy: -183.470355 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.971 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -487.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486221 (E_RNA) where: Base-Base interactions energy: -317.395 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.571 local terms energy: -169.519564 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -402.040655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.040655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.040655 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -121.984 Base-Backbone interact. energy: 0.821 local terms energy: -151.182258 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -336.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949273 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -108.504 Base-Backbone interact. energy: -1.260 local terms energy: -144.042954 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -347.973671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.973671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.973671 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.810 local terms energy: -135.977747 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -17.112 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -257.393831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.393831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.393831 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.069 local terms energy: -123.455163 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -13.769 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -180.566644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.566644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.566644 (E_RNA) where: Base-Base interactions energy: -67.940 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.310 local terms energy: -112.316430 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.852881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852881 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -163.615 Base-Backbone interact. energy: -1.149 local terms energy: -178.769226 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -43.991 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -624.682705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.682705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.682705 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -203.115 Base-Backbone interact. energy: -0.467 local terms energy: -182.474418 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -30.852 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -562.791897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.791897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791897 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.472 local terms energy: -184.450854 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -22.454 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -550.896830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896830 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -156.219 Base-Backbone interact. energy: 0.159 local terms energy: -176.302965 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -480.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.518021 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.566 local terms energy: -160.956098 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -29.122 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -400.579215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.579215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.579215 (E_RNA) where: Base-Base interactions energy: -243.512 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.841 local terms energy: -156.226025 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -383.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815291 (E_RNA) where: Base-Base interactions energy: -230.356 where: short stacking energy: -121.932 Base-Backbone interact. energy: 2.402 local terms energy: -155.861190 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -31.948 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -358.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653773 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.777 local terms energy: -122.547961 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -242.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.609790 (E_RNA) where: Base-Base interactions energy: -120.707 where: short stacking energy: -71.810 Base-Backbone interact. energy: -1.255 local terms energy: -120.648112 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -180.106959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.106959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.106959 (E_RNA) where: Base-Base interactions energy: -89.291 where: short stacking energy: -57.524 Base-Backbone interact. energy: -0.232 local terms energy: -90.583580 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -0.134 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -623.596416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.596416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.596416 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -165.170 Base-Backbone interact. energy: -1.246 local terms energy: -195.481792 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.196 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: 114 Temperature: 0.950000 Total energy: -619.292899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.292899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.292899 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -191.489 Base-Backbone interact. energy: -0.130 local terms energy: -191.209392 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -55.417 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -574.651013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.651013 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.101 local terms energy: -197.868226 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -553.473433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473433 (E_RNA) where: Base-Base interactions energy: -362.157 where: short stacking energy: -168.456 Base-Backbone interact. energy: -1.810 local terms energy: -189.506733 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.650 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -499.981024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981024 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -138.335 Base-Backbone interact. energy: 0.001 local terms energy: -168.340796 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -395.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.996054 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -110.063 Base-Backbone interact. energy: 0.530 local terms energy: -154.579649 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -350.141042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.141042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141042 (E_RNA) where: Base-Base interactions energy: -210.770 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.697 local terms energy: -138.674453 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -323.131524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.131524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.131524 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -106.320 Base-Backbone interact. energy: 0.275 local terms energy: -139.952942 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -195.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.997171 (E_RNA) where: Base-Base interactions energy: -88.529 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.870 local terms energy: -106.598901 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -217.933796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.933796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933796 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -64.660 Base-Backbone interact. energy: -1.176 local terms energy: -104.257394 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -613.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101545 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -167.844 Base-Backbone interact. energy: -1.111 local terms energy: -186.506452 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -591.357246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357246 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -197.884 Base-Backbone interact. energy: -0.782 local terms energy: -187.242776 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -616.126667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.126667 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -196.319 Base-Backbone interact. energy: -1.211 local terms energy: -194.271219 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -512.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575993 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -152.951 Base-Backbone interact. energy: 0.447 local terms energy: -160.388712 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -530.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.581436 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.369 local terms energy: -181.913170 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -23.637 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -426.829209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.829209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.829209 (E_RNA) where: Base-Base interactions energy: -273.493 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.528 local terms energy: -152.808936 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -350.978837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978837 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -109.562 Base-Backbone interact. energy: 0.083 local terms energy: -164.895875 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -318.878708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.878708 (E_RNA) where: Base-Base interactions energy: -189.382 where: short stacking energy: -100.247 Base-Backbone interact. energy: -1.267 local terms energy: -128.229694 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -179.383560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.383560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.383560 (E_RNA) where: Base-Base interactions energy: -74.475 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.537 local terms energy: -104.371783 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.296 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -182.867762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.867762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.867762 (E_RNA) where: Base-Base interactions energy: -79.551 where: short stacking energy: -70.023 Base-Backbone interact. energy: 0.140 local terms energy: -103.456984 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609638 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -197.358 Base-Backbone interact. energy: -0.483 local terms energy: -188.597452 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -58.577 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -584.882135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882135 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.306 local terms energy: -167.641471 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -606.147134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147134 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -175.797 Base-Backbone interact. energy: -2.143 local terms energy: -195.793763 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -52.382 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -487.908951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908951 (E_RNA) where: Base-Base interactions energy: -311.529 where: short stacking energy: -130.772 Base-Backbone interact. energy: 0.173 local terms energy: -176.553077 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -38.048 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -535.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217264 (E_RNA) where: Base-Base interactions energy: -359.008 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.675 local terms energy: -175.534674 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -401.127728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.127728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.127728 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.556 local terms energy: -163.411446 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -34.852 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -340.882993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.882993 (E_RNA) where: Base-Base interactions energy: -191.977 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.951 local terms energy: -147.955206 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -16.697 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -310.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667788 (E_RNA) where: Base-Base interactions energy: -176.022 where: short stacking energy: -89.438 Base-Backbone interact. energy: -0.197 local terms energy: -134.448630 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -13.749 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -187.425162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.425162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.425162 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.859 local terms energy: -121.309131 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -170.483214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.483214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.483214 (E_RNA) where: Base-Base interactions energy: -83.727 where: short stacking energy: -42.475 Base-Backbone interact. energy: -0.123 local terms energy: -86.633474 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: 7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.646993 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -187.228 Base-Backbone interact. energy: -1.772 local terms energy: -209.251061 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -55.015 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: 117 Temperature: 0.950000 Total energy: -638.864351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.864351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.864351 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.469 local terms energy: -202.807136 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -575.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153776 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -152.966 Base-Backbone interact. energy: 0.341 local terms energy: -164.279182 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -542.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688964 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.141 local terms energy: -167.221224 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -481.151472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.151472 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.035 local terms energy: -165.658497 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -377.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.754105 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.128 local terms energy: -141.754084 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -344.493234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.493234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.493234 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -123.895 Base-Backbone interact. energy: -0.312 local terms energy: -130.390285 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -19.343 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -314.920214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.920214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.920214 (E_RNA) where: Base-Base interactions energy: -187.360 where: short stacking energy: -98.111 Base-Backbone interact. energy: 3.539 local terms energy: -131.099123 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -174.298245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.298245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.298245 (E_RNA) where: Base-Base interactions energy: -55.684 where: short stacking energy: -45.948 Base-Backbone interact. energy: -0.636 local terms energy: -117.977965 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: 1.275 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -181.631758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.631758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.631758 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.410 local terms energy: -97.902931 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: 3.673 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -626.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.860725 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -197.516 Base-Backbone interact. energy: -1.022 local terms energy: -195.684277 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178660 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -190.206 Base-Backbone interact. energy: -0.626 local terms energy: -200.864790 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -558.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236559 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -171.916 Base-Backbone interact. energy: 0.194 local terms energy: -171.654451 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -41.769 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -532.795713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795713 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.597 local terms energy: -169.072387 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -474.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.205896 (E_RNA) where: Base-Base interactions energy: -304.161 where: short stacking energy: -133.368 Base-Backbone interact. energy: 2.233 local terms energy: -172.278472 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -408.648981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.648981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.648981 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.502 local terms energy: -160.076593 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -336.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.702476 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -96.017 Base-Backbone interact. energy: -1.246 local terms energy: -141.170674 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -16.996 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -322.199317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.199317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.199317 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.134 local terms energy: -134.009309 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -26.122 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -180.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.177626 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.710 local terms energy: -103.466451 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -164.666893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.666893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.666893 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.632 local terms energy: -106.293293 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: 6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -635.831517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.831517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.831517 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.660 local terms energy: -208.069799 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -56.926 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.559255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.559255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559255 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -182.167 Base-Backbone interact. energy: -0.434 local terms energy: -204.419009 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -55.875 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -552.024367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024367 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -160.459 Base-Backbone interact. energy: -1.252 local terms energy: -162.496692 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -560.069252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069252 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.522 local terms energy: -192.618024 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -45.917 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -484.575688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.575688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575688 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -130.192 Base-Backbone interact. energy: 0.216 local terms energy: -155.091952 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -26.221 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -373.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.466004 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.321 local terms energy: -151.789474 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -347.957305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.957305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.957305 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -89.634 Base-Backbone interact. energy: 1.399 local terms energy: -125.309803 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -315.798654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798654 (E_RNA) where: Base-Base interactions energy: -178.038 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.351 local terms energy: -137.409390 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -276.897080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.897080 (E_RNA) where: Base-Base interactions energy: -153.861 where: short stacking energy: -70.684 Base-Backbone interact. energy: 1.469 local terms energy: -124.504412 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -11.873 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -173.448560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.448560 (E_RNA) where: Base-Base interactions energy: -59.713 where: short stacking energy: -45.531 Base-Backbone interact. energy: -1.326 local terms energy: -112.409420 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -642.164065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.164065 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -201.534 Base-Backbone interact. energy: -2.176 local terms energy: -197.709205 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -53.766 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: 120 Temperature: 0.950000 Total energy: -600.151560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151560 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.802 local terms energy: -203.252163 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -565.244237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244237 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.989 local terms energy: -171.493841 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -29.786 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -540.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157749 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.114 local terms energy: -181.636229 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -495.370375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.370375 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -139.639 Base-Backbone interact. energy: -1.160 local terms energy: -152.320331 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -382.851899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851899 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -120.140 Base-Backbone interact. energy: -1.374 local terms energy: -143.582902 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -403.751675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.751675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.751675 (E_RNA) where: Base-Base interactions energy: -278.436 where: short stacking energy: -112.853 Base-Backbone interact. energy: 0.293 local terms energy: -125.608095 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -16.053 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -305.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.436940 (E_RNA) where: Base-Base interactions energy: -174.243 where: short stacking energy: -82.227 Base-Backbone interact. energy: -0.415 local terms energy: -130.778952 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -19.289 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -322.110273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.110273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.110273 (E_RNA) where: Base-Base interactions energy: -201.864 where: short stacking energy: -102.320 Base-Backbone interact. energy: 0.884 local terms energy: -121.130079 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -163.514304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.514304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.514304 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -43.521 Base-Backbone interact. energy: 0.952 local terms energy: -110.567723 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -11.344 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -625.831604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.831604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.831604 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.893 local terms energy: -203.341273 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.053865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053865 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -189.821 Base-Backbone interact. energy: -0.781 local terms energy: -188.271574 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -21.244 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -561.038140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.038140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.038140 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.122 local terms energy: -184.055663 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -44.660 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.944025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944025 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -167.318 Base-Backbone interact. energy: -1.736 local terms energy: -190.651765 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -509.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.055139 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -133.064 Base-Backbone interact. energy: -1.230 local terms energy: -169.283426 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -404.083084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.083084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.083084 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.325 local terms energy: -138.355295 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -383.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869722 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.235 local terms energy: -139.960977 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -262.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.053556 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -77.784 Base-Backbone interact. energy: -1.593 local terms energy: -124.857204 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -315.661103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661103 (E_RNA) where: Base-Base interactions energy: -201.646 where: short stacking energy: -93.073 Base-Backbone interact. energy: 1.159 local terms energy: -115.173882 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -9.821 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -163.560416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.560416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.560416 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.453 local terms energy: -106.909187 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: 3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -630.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.537341 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.719 local terms energy: -205.499049 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -608.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168305 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -194.747 Base-Backbone interact. energy: -1.010 local terms energy: -192.494231 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -542.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535752 (E_RNA) where: Base-Base interactions energy: -373.918 where: short stacking energy: -166.574 Base-Backbone interact. energy: -1.436 local terms energy: -167.182378 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -41.713 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -552.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832623 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.459 local terms energy: -181.882060 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -512.159074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159074 (E_RNA) where: Base-Base interactions energy: -347.043 where: short stacking energy: -143.630 Base-Backbone interact. energy: 5.103 local terms energy: -170.219982 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -388.770329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.770329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.770329 (E_RNA) where: Base-Base interactions energy: -241.270 where: short stacking energy: -127.933 Base-Backbone interact. energy: 1.686 local terms energy: -149.186463 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -344.633828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.633828 (E_RNA) where: Base-Base interactions energy: -198.225 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.696 local terms energy: -145.713136 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -10.692 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -257.407476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.407476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.407476 (E_RNA) where: Base-Base interactions energy: -131.647 where: short stacking energy: -73.160 Base-Backbone interact. energy: 0.386 local terms energy: -126.145680 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -277.357775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.357775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.357775 (E_RNA) where: Base-Base interactions energy: -161.702 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.169 local terms energy: -115.486914 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -177.126205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.126205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.126205 (E_RNA) where: Base-Base interactions energy: -66.163 where: short stacking energy: -48.845 Base-Backbone interact. energy: 0.083 local terms energy: -111.046339 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -637.708705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.708705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.708705 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -200.153 Base-Backbone interact. energy: -0.250 local terms energy: -208.270015 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -585.441192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441192 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.161 local terms energy: -195.041055 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -549.824443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824443 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.152 local terms energy: -173.074164 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -544.612663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612663 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.796 local terms energy: -174.974563 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -22.108 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -491.281274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.281274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281274 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.164 local terms energy: -163.882683 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -383.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301018 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -105.649 Base-Backbone interact. energy: 0.646 local terms energy: -168.466241 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -330.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.232931 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -99.482 Base-Backbone interact. energy: -1.188 local terms energy: -151.579253 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -27.146 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -271.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.957068 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -85.627 Base-Backbone interact. energy: -0.934 local terms energy: -109.746594 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -221.534790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.534790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.534790 (E_RNA) where: Base-Base interactions energy: -100.996 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.841 local terms energy: -119.698322 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -1.564 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -171.455423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.455423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.455423 (E_RNA) where: Base-Base interactions energy: -60.705 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.407 local terms energy: -110.343142 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -648.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880472 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -208.280 Base-Backbone interact. energy: -0.947 local terms energy: -210.641907 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -581.740801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740801 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -178.469 Base-Backbone interact. energy: -0.912 local terms energy: -189.900750 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -566.032907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032907 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.723 local terms energy: -186.449544 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -49.624 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.705199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705199 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.896 local terms energy: -174.307110 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -475.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450348 (E_RNA) where: Base-Base interactions energy: -313.120 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.819 local terms energy: -161.511489 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -395.047077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.047077 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -133.780 Base-Backbone interact. energy: 4.395 local terms energy: -156.748611 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -332.612637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.612637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.612637 (E_RNA) where: Base-Base interactions energy: -194.941 where: short stacking energy: -104.591 Base-Backbone interact. energy: -1.483 local terms energy: -136.188374 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -279.074924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.074924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.074924 (E_RNA) where: Base-Base interactions energy: -151.016 where: short stacking energy: -84.265 Base-Backbone interact. energy: 0.094 local terms energy: -128.152895 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -21.971 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -181.219466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.219466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.219466 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.421 local terms energy: -112.991573 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 1.278 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: 124 Temperature: 1.350000 Total energy: -172.102980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.102980 (E_RNA) where: Base-Base interactions energy: -82.309 where: short stacking energy: -49.977 Base-Backbone interact. energy: 1.698 local terms energy: -91.492109 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: 8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -636.131863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.131863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.131863 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -197.741 Base-Backbone interact. energy: -1.990 local terms energy: -199.158979 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -585.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051069 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -190.085 Base-Backbone interact. energy: -1.056 local terms energy: -181.069010 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -561.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473601 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -160.728 Base-Backbone interact. energy: -1.224 local terms energy: -186.349094 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -549.679037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679037 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -152.541 Base-Backbone interact. energy: -1.143 local terms energy: -180.410025 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -486.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.735072 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -126.372 Base-Backbone interact. energy: -1.669 local terms energy: -163.036145 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -35.069 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: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -367.576260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.576260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.576260 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.595 local terms energy: -137.932463 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -336.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136491 (E_RNA) where: Base-Base interactions energy: -213.169 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.906 local terms energy: -122.061555 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -4.708 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -284.586370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.586370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.586370 (E_RNA) where: Base-Base interactions energy: -148.575 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.236 local terms energy: -135.775189 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -201.772892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.772892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.772892 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -58.449 Base-Backbone interact. energy: 1.374 local terms energy: -127.253150 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -5.684 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -180.234403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.234403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.234403 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -65.505 Base-Backbone interact. energy: 1.607 local terms energy: -112.089383 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -643.439086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.439086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.439086 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -196.677 Base-Backbone interact. energy: -1.706 local terms energy: -207.303045 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -56.954 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -583.926777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926777 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.085 local terms energy: -201.566209 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -571.191552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191552 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.039 local terms energy: -189.748515 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -524.653338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.653338 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -161.418 Base-Backbone interact. energy: 0.472 local terms energy: -157.737420 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -520.859550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859550 (E_RNA) where: Base-Base interactions energy: -347.486 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.918 local terms energy: -172.455039 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -373.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.501948 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -109.484 Base-Backbone interact. energy: -1.003 local terms energy: -155.101995 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -25.603 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -388.642409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.642409 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -117.429 Base-Backbone interact. energy: 1.319 local terms energy: -129.309675 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -24.917 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -288.993023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993023 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -78.155 Base-Backbone interact. energy: 0.066 local terms energy: -135.103640 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -209.901212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.901212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.901212 (E_RNA) where: Base-Base interactions energy: -97.764 where: short stacking energy: -57.522 Base-Backbone interact. energy: 1.362 local terms energy: -113.499713 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -4.623 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -221.561641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.561641 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -71.280 Base-Backbone interact. energy: 0.854 local terms energy: -107.028575 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -639.607127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.607127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.607127 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -191.367 Base-Backbone interact. energy: -0.104 local terms energy: -205.915717 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -572.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893963 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -173.614 Base-Backbone interact. energy: 2.356 local terms energy: -197.434304 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -26.199 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -571.408986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408986 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -180.817 Base-Backbone interact. energy: -1.147 local terms energy: -188.298788 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -537.449911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.449911 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -138.531 Base-Backbone interact. energy: -1.295 local terms energy: -169.315402 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.624 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -516.032513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.032513 (E_RNA) where: Base-Base interactions energy: -347.079 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.751 local terms energy: -168.202883 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -27.158 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -360.259066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259066 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.393 local terms energy: -146.134867 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -353.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641848 (E_RNA) where: Base-Base interactions energy: -215.770 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.370 local terms energy: -137.501937 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.465 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -257.668796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.668796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.668796 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.514 local terms energy: -126.037572 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -12.054 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: 127 Temperature: 1.300000 Total energy: -213.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.688959 (E_RNA) where: Base-Base interactions energy: -98.925 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.627 local terms energy: -114.136728 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.213 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -192.318314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.318314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.318314 (E_RNA) where: Base-Base interactions energy: -94.145 where: short stacking energy: -49.849 Base-Backbone interact. energy: 3.520 local terms energy: -101.692402 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: 8.092 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -635.769534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.769534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.769534 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -191.644 Base-Backbone interact. energy: -0.344 local terms energy: -216.914781 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -60.286 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -588.471878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471878 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -170.150 Base-Backbone interact. energy: -1.335 local terms energy: -196.669583 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -48.849 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -543.781574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.781574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781574 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -149.612 Base-Backbone interact. energy: -1.401 local terms energy: -173.069916 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -38.229 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -558.432589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432589 (E_RNA) where: Base-Base interactions energy: -368.541 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.583 local terms energy: -189.308353 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -53.745 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -519.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011281 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.245 local terms energy: -162.990884 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -380.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067020 (E_RNA) where: Base-Base interactions energy: -238.064 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.264 local terms energy: -141.739322 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -385.145189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.145189 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.493 local terms energy: -145.600104 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -286.551797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.551797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.551797 (E_RNA) where: Base-Base interactions energy: -159.063 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.961 local terms energy: -126.528220 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.843 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -222.142501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142501 (E_RNA) where: Base-Base interactions energy: -109.509 where: short stacking energy: -74.136 Base-Backbone interact. energy: 0.932 local terms energy: -113.565119 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -233.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024924 (E_RNA) where: Base-Base interactions energy: -110.345 where: short stacking energy: -72.947 Base-Backbone interact. energy: 0.510 local terms energy: -123.189705 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -627.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258638 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -192.784 Base-Backbone interact. energy: -1.403 local terms energy: -191.670584 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -581.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805683 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.826 local terms energy: -190.472473 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -547.531040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531040 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.813 local terms energy: -186.444083 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -546.863417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863417 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.854 local terms energy: -177.377977 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -516.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095735 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.645 local terms energy: -151.093960 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -409.755417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.755417 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.312 local terms energy: -152.078810 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -361.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556407 (E_RNA) where: Base-Base interactions energy: -207.210 where: short stacking energy: -101.213 Base-Backbone interact. energy: 0.170 local terms energy: -154.516273 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -290.721289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721289 (E_RNA) where: Base-Base interactions energy: -168.988 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.072 local terms energy: -121.662146 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.503 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -181.635626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.635626 (E_RNA) where: Base-Base interactions energy: -66.445 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.559 local terms energy: -114.630969 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -189.541870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.541870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.541870 (E_RNA) where: Base-Base interactions energy: -76.673 where: short stacking energy: -41.894 Base-Backbone interact. energy: -1.084 local terms energy: -111.785405 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: 10.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -623.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518606 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -185.212 Base-Backbone interact. energy: 0.187 local terms energy: -193.874729 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -49.270 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -576.434950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434950 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -168.194 Base-Backbone interact. energy: 0.468 local terms energy: -198.468526 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -50.859 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: 130 Temperature: 1.000000 Total energy: -572.140277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140277 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.125 local terms energy: -193.396669 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -523.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.184191 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -143.398 Base-Backbone interact. energy: 4.375 local terms energy: -166.764876 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -516.274371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.274371 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -152.290 Base-Backbone interact. energy: 0.088 local terms energy: -167.347776 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -38.654 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: 130 Temperature: 1.150000 Total energy: -429.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.213977 (E_RNA) where: Base-Base interactions energy: -278.658 where: short stacking energy: -133.261 Base-Backbone interact. energy: 0.470 local terms energy: -151.026052 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -294.587732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.587732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587732 (E_RNA) where: Base-Base interactions energy: -183.553 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.590 local terms energy: -110.444346 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -339.459421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.459421 (E_RNA) where: Base-Base interactions energy: -203.694 where: short stacking energy: -100.246 Base-Backbone interact. energy: -1.122 local terms energy: -134.643447 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -18.252 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -188.954640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.954640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.954640 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -56.093 Base-Backbone interact. energy: 0.136 local terms energy: -100.820529 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -175.482978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.482978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.482978 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.624 local terms energy: -120.006363 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -630.668676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668676 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -182.931 Base-Backbone interact. energy: -2.027 local terms energy: -208.797803 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -578.256364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256364 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.202 local terms energy: -197.989932 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -567.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294846 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.425 local terms energy: -193.374056 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.321 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -515.277561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277561 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -164.657 Base-Backbone interact. energy: -1.012 local terms energy: -165.779392 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -37.403 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -515.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644593 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -148.658 Base-Backbone interact. energy: -1.516 local terms energy: -167.592457 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -442.889572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.889572 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.569 local terms energy: -167.497050 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -322.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686301 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.599 local terms energy: -143.036282 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -335.827750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.827750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.827750 (E_RNA) where: Base-Base interactions energy: -206.200 where: short stacking energy: -100.529 Base-Backbone interact. energy: -1.117 local terms energy: -128.511159 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -236.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634470 (E_RNA) where: Base-Base interactions energy: -106.956 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.163 local terms energy: -129.515291 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -17.816 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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -179.591624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.591624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.591624 (E_RNA) where: Base-Base interactions energy: -77.199 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.042 local terms energy: -102.351087 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -631.256702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.256702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.256702 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.599 local terms energy: -209.342161 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -589.326275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326275 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -184.952 Base-Backbone interact. energy: -1.027 local terms energy: -199.316816 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -57.962 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -565.440514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440514 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -158.118 Base-Backbone interact. energy: 2.333 local terms energy: -183.939328 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -558.929492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929492 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.742 local terms energy: -183.542868 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -49.183 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -519.910651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910651 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.537 local terms energy: -177.407353 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -389.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408448 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -103.974 Base-Backbone interact. energy: -1.624 local terms energy: -147.526503 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -341.421319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.421319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.421319 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.657 local terms energy: -138.294851 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -253.203887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.203887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.203887 (E_RNA) where: Base-Base interactions energy: -124.137 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.737 local terms energy: -128.330684 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -207.404670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.404670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.404670 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -49.973 Base-Backbone interact. energy: 0.201 local terms energy: -119.170295 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -175.930892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.930892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.930892 (E_RNA) where: Base-Base interactions energy: -56.948 where: short stacking energy: -55.527 Base-Backbone interact. energy: 0.088 local terms energy: -119.071267 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -620.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.400944 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -176.999 Base-Backbone interact. energy: -1.445 local terms energy: -201.664470 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -575.063390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063390 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.062 local terms energy: -196.932330 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.125 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -551.803316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803316 (E_RNA) where: Base-Base interactions energy: -370.193 where: short stacking energy: -161.830 Base-Backbone interact. energy: 0.848 local terms energy: -182.458735 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -555.537720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537720 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -151.803 Base-Backbone interact. energy: 5.672 local terms energy: -166.888639 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -41.246 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -538.573986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573986 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -165.227 Base-Backbone interact. energy: 1.060 local terms energy: -186.006080 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -29.516 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -393.786119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.786119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.786119 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.351 local terms energy: -141.729112 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -18.533 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: 133 Temperature: 1.200000 Total energy: -410.081635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.081635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.081635 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -125.816 Base-Backbone interact. energy: -1.336 local terms energy: -153.738501 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -25.173 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -252.681615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.681615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.681615 (E_RNA) where: Base-Base interactions energy: -140.160 where: short stacking energy: -75.976 Base-Backbone interact. energy: 2.693 local terms energy: -115.214942 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -6.693 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -196.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.315455 (E_RNA) where: Base-Base interactions energy: -78.991 where: short stacking energy: -56.447 Base-Backbone interact. energy: -0.814 local terms energy: -116.509925 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 1.638 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.041503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.041503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.041503 (E_RNA) where: Base-Base interactions energy: -56.955 where: short stacking energy: -56.898 Base-Backbone interact. energy: 2.233 local terms energy: -122.319839 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -1.886 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -639.501166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.501166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.501166 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -196.126 Base-Backbone interact. energy: -1.849 local terms energy: -210.285380 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -54.992 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -590.488067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488067 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -189.806 Base-Backbone interact. energy: -0.235 local terms energy: -181.475264 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -555.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875722 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -167.867 Base-Backbone interact. energy: -1.693 local terms energy: -177.380110 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -40.698 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -535.558417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558417 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.213 local terms energy: -166.380060 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.678 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: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -525.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378026 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -163.941 Base-Backbone interact. energy: -1.230 local terms energy: -154.733220 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -398.255030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255030 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -110.691 Base-Backbone interact. energy: -1.126 local terms energy: -145.193129 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -26.134 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -414.195562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.195562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.195562 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -133.880 Base-Backbone interact. energy: 2.635 local terms energy: -161.727498 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -276.528077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.528077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.528077 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -80.922 Base-Backbone interact. energy: 0.650 local terms energy: -118.211367 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -174.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.842982 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -58.498 Base-Backbone interact. energy: 0.408 local terms energy: -116.752715 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -2.774 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -186.575888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.575888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.575888 (E_RNA) where: Base-Base interactions energy: -89.854 where: short stacking energy: -46.047 Base-Backbone interact. energy: 2.062 local terms energy: -98.783833 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -639.097737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.097737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.097737 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -197.205 Base-Backbone interact. energy: -1.207 local terms energy: -196.576676 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -60.013 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105852 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -181.060 Base-Backbone interact. energy: -1.416 local terms energy: -201.434158 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -55.155 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -559.311503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311503 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -166.434 Base-Backbone interact. energy: -2.598 local terms energy: -187.811399 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -43.015 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -543.288348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288348 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -143.389 Base-Backbone interact. energy: 1.282 local terms energy: -168.912707 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -35.858 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -526.837621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837621 (E_RNA) where: Base-Base interactions energy: -352.070 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.718 local terms energy: -174.050244 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -402.783450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.783450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783450 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.774 local terms energy: -152.697149 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -380.840057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840057 (E_RNA) where: Base-Base interactions energy: -240.683 where: short stacking energy: -113.929 Base-Backbone interact. energy: -1.467 local terms energy: -138.690502 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -261.806817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.806817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.806817 (E_RNA) where: Base-Base interactions energy: -140.285 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.769 local terms energy: -120.752653 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -191.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.583665 (E_RNA) where: Base-Base interactions energy: -84.371 where: short stacking energy: -70.469 Base-Backbone interact. energy: 2.087 local terms energy: -109.299078 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -204.997936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.997936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.997936 (E_RNA) where: Base-Base interactions energy: -88.925 where: short stacking energy: -52.808 Base-Backbone interact. energy: 0.445 local terms energy: -116.518119 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -637.506469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.506469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.506469 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -191.142 Base-Backbone interact. energy: -0.492 local terms energy: -207.111362 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.114604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114604 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -179.945 Base-Backbone interact. energy: -1.322 local terms energy: -203.523441 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -557.146957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146957 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.303 local terms energy: -170.235862 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -536.974689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974689 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.539 local terms energy: -173.360565 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -540.787575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787575 (E_RNA) where: Base-Base interactions energy: -363.889 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.635 local terms energy: -175.264514 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -371.233219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.233219 (E_RNA) where: Base-Base interactions energy: -212.382 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.256 local terms energy: -158.594992 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -27.861 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: 136 Temperature: 1.200000 Total energy: -367.799666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.799666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.799666 (E_RNA) where: Base-Base interactions energy: -241.046 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.892 local terms energy: -125.861334 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -276.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.971798 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.514 local terms energy: -142.658084 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -160.051409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.051409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.051409 (E_RNA) where: Base-Base interactions energy: -49.713 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.229 local terms energy: -110.109431 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 13.693 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -167.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.591219 (E_RNA) where: Base-Base interactions energy: -71.317 where: short stacking energy: -56.522 Base-Backbone interact. energy: 0.221 local terms energy: -96.495081 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -653.152450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.152450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.152450 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -206.543 Base-Backbone interact. energy: -0.147 local terms energy: -213.587798 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.984663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984663 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -188.524 Base-Backbone interact. energy: -0.160 local terms energy: -190.874981 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -580.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588192 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -168.989 Base-Backbone interact. energy: 0.982 local terms energy: -175.015906 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -542.571202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571202 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.342 local terms energy: -168.569665 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -509.661111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.661111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661111 (E_RNA) where: Base-Base interactions energy: -348.424 where: short stacking energy: -143.733 Base-Backbone interact. energy: -1.435 local terms energy: -159.802742 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -34.669 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -410.552256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.552256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.552256 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.297 local terms energy: -155.329623 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -26.084 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -339.705915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.705915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.705915 (E_RNA) where: Base-Base interactions energy: -196.397 where: short stacking energy: -97.482 Base-Backbone interact. energy: -0.871 local terms energy: -142.438021 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -286.874328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.874328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.874328 (E_RNA) where: Base-Base interactions energy: -142.199 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.698 local terms energy: -143.977469 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -205.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070865 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.695 local terms energy: -122.526427 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -8.075 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -163.421621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.421621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.421621 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.028 local terms energy: -103.876664 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -635.792527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.792527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.792527 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -201.206 Base-Backbone interact. energy: -1.361 local terms energy: -190.369286 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -52.846 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931579 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -185.382 Base-Backbone interact. energy: -1.451 local terms energy: -192.801860 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -53.739 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.669246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669246 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.400 local terms energy: -176.330086 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -21.808 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -532.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490751 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.837 local terms energy: -159.758635 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -36.178 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -435.779387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.779387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.779387 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -138.837 Base-Backbone interact. energy: 1.600 local terms energy: -150.670259 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -478.580865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.580865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.580865 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -139.539 Base-Backbone interact. energy: 0.569 local terms energy: -162.929294 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -314.616873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.616873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.616873 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.904 local terms energy: -134.126650 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -314.494213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.494213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.494213 (E_RNA) where: Base-Base interactions energy: -176.743 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.498 local terms energy: -137.253481 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -186.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.524731 (E_RNA) where: Base-Base interactions energy: -80.377 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.541 local terms energy: -105.606669 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -159.567984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.567984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.567984 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -45.424 Base-Backbone interact. energy: -0.458 local terms energy: -102.596660 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -0.959 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -633.085132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.085132 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -187.785 Base-Backbone interact. energy: -0.566 local terms energy: -205.902919 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -55.794 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.704598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.704598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704598 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -196.929 Base-Backbone interact. energy: -0.505 local terms energy: -197.589920 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -563.700437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700437 (E_RNA) where: Base-Base interactions energy: -384.396 where: short stacking energy: -158.016 Base-Backbone interact. energy: 0.776 local terms energy: -180.080465 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -534.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753134 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -151.245 Base-Backbone interact. energy: 0.518 local terms energy: -178.056551 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -474.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.470676 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.260 local terms energy: -158.754365 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -460.134367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.134367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134367 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.397 local terms energy: -160.711217 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -335.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.740624 (E_RNA) where: Base-Base interactions energy: -193.201 where: short stacking energy: -75.943 Base-Backbone interact. energy: 5.044 local terms energy: -147.583302 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -317.736607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.736607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.736607 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -100.185 Base-Backbone interact. energy: 0.573 local terms energy: -127.356265 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -15.262 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -178.404281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.404281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.404281 (E_RNA) where: Base-Base interactions energy: -68.368 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.432 local terms energy: -109.603725 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -159.305332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305332 (E_RNA) where: Base-Base interactions energy: -57.995 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.664 local terms energy: -100.646053 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.889 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -600.486278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486278 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -175.154 Base-Backbone interact. energy: -1.368 local terms energy: -196.791448 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -626.888307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.888307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.888307 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.873 local terms energy: -197.719674 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -58.833 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -562.524542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524542 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.506 local terms energy: -167.389915 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -40.748 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -550.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059833 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.224 local terms energy: -181.900754 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -41.900 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -489.011483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011483 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -144.931 Base-Backbone interact. energy: -2.340 local terms energy: -164.978218 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -451.395506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.395506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.395506 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.257 local terms energy: -152.141433 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -32.382 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -343.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339562 (E_RNA) where: Base-Base interactions energy: -209.998 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.269 local terms energy: -133.072498 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -323.428066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428066 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -84.513 Base-Backbone interact. energy: 0.283 local terms energy: -122.949624 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -175.347308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.347308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.347308 (E_RNA) where: Base-Base interactions energy: -89.535 where: short stacking energy: -57.167 Base-Backbone interact. energy: 0.044 local terms energy: -85.856928 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: 1.880 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -195.980608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.980608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.980608 (E_RNA) where: Base-Base interactions energy: -77.524 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.363 local terms energy: -118.094050 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.246899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246899 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -194.950 Base-Backbone interact. energy: 0.492 local terms energy: -201.079986 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -622.871141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.871141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871141 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -197.367 Base-Backbone interact. energy: -1.329 local terms energy: -204.476548 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -59.085 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -542.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186689 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.182 local terms energy: -160.573260 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -547.275831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275831 (E_RNA) where: Base-Base interactions energy: -363.431 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.162 local terms energy: -183.682826 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.091 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -468.941763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.941763 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.872 local terms energy: -149.069914 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -466.763190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.763190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.763190 (E_RNA) where: Base-Base interactions energy: -299.883 where: short stacking energy: -141.364 Base-Backbone interact. energy: 0.293 local terms energy: -167.172478 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -332.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.294150 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -94.837 Base-Backbone interact. energy: -0.221 local terms energy: -133.212051 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -318.363876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.363876 (E_RNA) where: Base-Base interactions energy: -191.494 where: short stacking energy: -101.395 Base-Backbone interact. energy: -0.517 local terms energy: -126.352846 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -182.527079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.527079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.527079 (E_RNA) where: Base-Base interactions energy: -77.252 where: short stacking energy: -50.486 Base-Backbone interact. energy: 3.468 local terms energy: -108.743231 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -4.080 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -174.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.962959 (E_RNA) where: Base-Base interactions energy: -75.202 where: short stacking energy: -59.261 Base-Backbone interact. energy: 0.251 local terms energy: -100.011762 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -3.255 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -623.817217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.817217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.817217 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.192 local terms energy: -191.693621 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -57.558 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: 142 Temperature: 0.950000 Total energy: -597.988913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988913 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.991 local terms energy: -202.342161 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -58.115 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -558.598427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598427 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -159.249 Base-Backbone interact. energy: 0.028 local terms energy: -163.057118 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -521.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455317 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.032 local terms energy: -170.414859 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -500.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145880 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -152.053 Base-Backbone interact. energy: 1.587 local terms energy: -180.582202 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -441.659707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.659707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.659707 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -121.615 Base-Backbone interact. energy: 0.330 local terms energy: -142.717233 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -347.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.808185 (E_RNA) where: Base-Base interactions energy: -200.188 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.395 local terms energy: -147.225133 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -323.091583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091583 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -96.600 Base-Backbone interact. energy: -1.002 local terms energy: -135.572862 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -176.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.072301 (E_RNA) where: Base-Base interactions energy: -84.171 where: short stacking energy: -60.401 Base-Backbone interact. energy: -1.291 local terms energy: -90.610183 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -199.819216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.819216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.819216 (E_RNA) where: Base-Base interactions energy: -80.493 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.334 local terms energy: -118.992284 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -619.770811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.770811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.770811 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.284 local terms energy: -197.617311 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -596.319193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319193 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -191.176 Base-Backbone interact. energy: -0.603 local terms energy: -192.221949 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -29.298 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -564.540454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540454 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -153.877 Base-Backbone interact. energy: -2.743 local terms energy: -176.681519 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -539.028498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.028498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028498 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -154.547 Base-Backbone interact. energy: -1.196 local terms energy: -185.719922 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -472.915658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.915658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.915658 (E_RNA) where: Base-Base interactions energy: -314.692 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.443 local terms energy: -157.781088 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -34.767 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -451.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.779737 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.463 local terms energy: -158.369491 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -316.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.335621 (E_RNA) where: Base-Base interactions energy: -175.389 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.314 local terms energy: -140.632384 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -9.692 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -324.724019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724019 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.148 local terms energy: -138.553008 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -171.775964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.775964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.775964 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.198 local terms energy: -108.274706 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: 2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -217.929709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929709 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -75.957 Base-Backbone interact. energy: -1.086 local terms energy: -111.966941 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -617.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.365333 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -201.333 Base-Backbone interact. energy: -1.038 local terms energy: -202.457083 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -60.303 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -619.746646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.746646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.746646 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -194.803 Base-Backbone interact. energy: -2.259 local terms energy: -197.069731 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -60.223 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: 144 Temperature: 1.000000 Total energy: -546.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371446 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -161.479 Base-Backbone interact. energy: 1.255 local terms energy: -178.651233 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -540.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633094 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -164.060 Base-Backbone interact. energy: 1.855 local terms energy: -172.674350 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -44.407 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -478.192755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.192755 (E_RNA) where: Base-Base interactions energy: -310.453 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.116 local terms energy: -167.623807 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -459.322251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.322251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322251 (E_RNA) where: Base-Base interactions energy: -285.992 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.831 local terms energy: -172.499404 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -338.318494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.318494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.318494 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -100.935 Base-Backbone interact. energy: 2.885 local terms energy: -142.238437 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -337.605969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.605969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.605969 (E_RNA) where: Base-Base interactions energy: -201.714 where: short stacking energy: -88.789 Base-Backbone interact. energy: 0.190 local terms energy: -136.081881 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -171.520298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.520298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.520298 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -58.225 Base-Backbone interact. energy: 5.988 local terms energy: -109.747655 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -3.471 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -170.024165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.024165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.024165 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -54.017 Base-Backbone interact. energy: 0.253 local terms energy: -106.140409 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -11.247 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -604.262480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262480 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -198.960 Base-Backbone interact. energy: -1.161 local terms energy: -193.770478 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -621.850940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.850940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.850940 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.344 local terms energy: -204.199089 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -56.987 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: 145 Temperature: 1.000000 Total energy: -545.502920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502920 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.218 local terms energy: -170.019471 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -497.962244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.962244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962244 (E_RNA) where: Base-Base interactions energy: -318.886 where: short stacking energy: -147.536 Base-Backbone interact. energy: 0.222 local terms energy: -179.297966 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -531.628787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628787 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -146.851 Base-Backbone interact. energy: 4.561 local terms energy: -156.514020 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -29.920 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -475.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.222640 (E_RNA) where: Base-Base interactions energy: -318.953 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.006 local terms energy: -156.263348 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -39.907 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -369.235872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.235872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.235872 (E_RNA) where: Base-Base interactions energy: -213.739 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.703 local terms energy: -154.793617 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -350.795766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795766 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.049 local terms energy: -131.656984 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -168.427761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.427761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.427761 (E_RNA) where: Base-Base interactions energy: -58.212 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.535 local terms energy: -109.681275 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -175.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.378300 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -71.579 Base-Backbone interact. energy: 0.488 local terms energy: -105.740398 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -629.390798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.390798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.390798 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -200.170 Base-Backbone interact. energy: -0.215 local terms energy: -196.836426 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -54.147 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -588.492769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492769 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -185.471 Base-Backbone interact. energy: -0.148 local terms energy: -186.871696 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -539.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595323 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.280 local terms energy: -168.439363 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -33.366 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -494.296417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296417 (E_RNA) where: Base-Base interactions energy: -338.323 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.552 local terms energy: -155.422192 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -538.397469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397469 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.796 local terms energy: -156.260310 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -497.312070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.312070 (E_RNA) where: Base-Base interactions energy: -316.966 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.810 local terms energy: -179.535471 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -372.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.903638 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.566 local terms energy: -144.824874 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -301.536530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536530 (E_RNA) where: Base-Base interactions energy: -182.054 where: short stacking energy: -83.370 Base-Backbone interact. energy: -1.868 local terms energy: -117.614643 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -207.091375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.091375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091375 (E_RNA) where: Base-Base interactions energy: -82.628 where: short stacking energy: -60.879 Base-Backbone interact. energy: -1.212 local terms energy: -123.251265 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -196.456267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.456267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456267 (E_RNA) where: Base-Base interactions energy: -102.460 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.589 local terms energy: -93.407267 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: 5.539 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -629.318311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.318311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.318311 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -190.005 Base-Backbone interact. energy: 0.117 local terms energy: -203.156151 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -28.681 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -589.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036976 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -192.577 Base-Backbone interact. energy: 1.151 local terms energy: -186.019414 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -53.162 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -554.364154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364154 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.163 local terms energy: -174.524147 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -535.821978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821978 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -150.716 Base-Backbone interact. energy: 0.163 local terms energy: -171.240500 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -490.097874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.097874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.097874 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.516 local terms energy: -152.809944 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -31.518 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -505.609671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.609671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.609671 (E_RNA) where: Base-Base interactions energy: -356.279 where: short stacking energy: -158.756 Base-Backbone interact. energy: -1.531 local terms energy: -147.799537 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -29.907 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -404.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755861 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -118.470 Base-Backbone interact. energy: -2.608 local terms energy: -153.568635 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.006 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -373.196997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196997 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -111.478 Base-Backbone interact. energy: -1.844 local terms energy: -125.089171 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -218.594599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.594599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.594599 (E_RNA) where: Base-Base interactions energy: -103.322 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.402 local terms energy: -114.870488 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -174.043058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.043058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.043058 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -47.528 Base-Backbone interact. energy: -0.709 local terms energy: -115.865111 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -620.009354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.009354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.009354 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -184.343 Base-Backbone interact. energy: -0.154 local terms energy: -213.008212 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -608.641943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641943 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -203.123 Base-Backbone interact. energy: -0.627 local terms energy: -191.336534 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -59.788 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: 148 Temperature: 1.000000 Total energy: -556.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667762 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -168.107 Base-Backbone interact. energy: 1.130 local terms energy: -178.028187 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -525.972077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972077 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.735 local terms energy: -174.344269 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -31.007 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -476.276300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276300 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.565 local terms energy: -162.727195 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -34.258 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -484.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746644 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.789 local terms energy: -169.363877 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -38.127 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -406.372188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.372188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.372188 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -124.038 Base-Backbone interact. energy: -1.573 local terms energy: -152.846369 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -330.256313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.256313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.256313 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.362 local terms energy: -130.729816 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -20.237 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -185.604694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.604694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.604694 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.386 local terms energy: -127.516961 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -7.349 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -161.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.762566 (E_RNA) where: Base-Base interactions energy: -61.729 where: short stacking energy: -47.444 Base-Backbone interact. energy: 1.068 local terms energy: -101.101566 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 9.738 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -641.809056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.809056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.809056 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -198.299 Base-Backbone interact. energy: -1.525 local terms energy: -196.070938 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -565.307306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307306 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.301 local terms energy: -188.762396 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -568.757236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757236 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -180.432 Base-Backbone interact. energy: -0.871 local terms energy: -191.707498 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -52.366 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -517.583710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583710 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -135.447 Base-Backbone interact. energy: 4.155 local terms energy: -163.703437 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -481.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.159346 (E_RNA) where: Base-Base interactions energy: -320.041 where: short stacking energy: -159.229 Base-Backbone interact. energy: -1.613 local terms energy: -159.505251 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -478.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814602 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -148.074 Base-Backbone interact. energy: 0.208 local terms energy: -169.673956 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -367.851953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.851953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.851953 (E_RNA) where: Base-Base interactions energy: -240.667 where: short stacking energy: -114.969 Base-Backbone interact. energy: -1.014 local terms energy: -126.170980 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -21.140 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -341.229666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.229666 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.074 local terms energy: -135.734556 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -187.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.582115 (E_RNA) where: Base-Base interactions energy: -69.739 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.608 local terms energy: -117.235123 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -1.352 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -171.339830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.339830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.339830 (E_RNA) where: Base-Base interactions energy: -57.712 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.108 local terms energy: -113.520223 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -637.788876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.788876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788876 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.419 local terms energy: -209.155671 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -573.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749550 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.908 local terms energy: -186.161400 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -583.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984460 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -178.446 Base-Backbone interact. energy: -0.397 local terms energy: -194.497747 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -55.630 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -511.674374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.674374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.674374 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.756 local terms energy: -154.811731 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -29.189 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -479.032344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.032344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.032344 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -137.353 Base-Backbone interact. energy: -1.019 local terms energy: -156.961684 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -470.314588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.314588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.314588 (E_RNA) where: Base-Base interactions energy: -321.132 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.455 local terms energy: -148.727740 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -326.197010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.197010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.197010 (E_RNA) where: Base-Base interactions energy: -197.022 where: short stacking energy: -99.454 Base-Backbone interact. energy: 0.556 local terms energy: -129.731683 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -355.618657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618657 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -110.080 Base-Backbone interact. energy: 0.142 local terms energy: -121.085195 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -208.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.074334 (E_RNA) where: Base-Base interactions energy: -76.770 where: short stacking energy: -55.823 Base-Backbone interact. energy: 0.217 local terms energy: -131.520861 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -181.348195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.348195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.348195 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -68.586 Base-Backbone interact. energy: 3.228 local terms energy: -113.253634 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -641.332876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.332876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.332876 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.117 local terms energy: -212.055675 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -566.387581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387581 (E_RNA) where: Base-Base interactions energy: -379.001 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.596 local terms energy: -186.790911 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -44.132 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.537681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537681 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -184.029 Base-Backbone interact. energy: -0.668 local terms energy: -187.461888 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.803 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -515.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825366 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -140.483 Base-Backbone interact. energy: 0.740 local terms energy: -162.633252 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -472.947314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947314 (E_RNA) where: Base-Base interactions energy: -306.447 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.007 local terms energy: -166.493411 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -408.645893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.645893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.645893 (E_RNA) where: Base-Base interactions energy: -267.920 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.087 local terms energy: -140.638945 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -305.237097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.237097 (E_RNA) where: Base-Base interactions energy: -168.781 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.051 local terms energy: -136.404943 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -14.652 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -329.545164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.545164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.545164 (E_RNA) where: Base-Base interactions energy: -203.544 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.071 local terms energy: -125.930403 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -187.946787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.946787 (E_RNA) where: Base-Base interactions energy: -66.051 where: short stacking energy: -57.369 Base-Backbone interact. energy: -1.674 local terms energy: -120.222154 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -173.595569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.595569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.595569 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.500 local terms energy: -111.190374 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -627.739158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.739158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.739158 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -192.591 Base-Backbone interact. energy: 1.067 local terms energy: -195.662955 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -31.085 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -570.149689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149689 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -156.576 Base-Backbone interact. energy: 0.110 local terms energy: -177.973000 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -43.236 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: 152 Temperature: 1.000000 Total energy: -575.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917221 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -169.451 Base-Backbone interact. energy: -1.315 local terms energy: -200.530918 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -529.544105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.544105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.544105 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -158.403 Base-Backbone interact. energy: 0.038 local terms energy: -155.905363 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -39.715 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -495.145496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145496 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -153.325 Base-Backbone interact. energy: -1.479 local terms energy: -170.536651 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -25.848 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -413.576051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.576051 (E_RNA) where: Base-Base interactions energy: -261.190 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.297 local terms energy: -152.089403 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -342.994953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.994953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994953 (E_RNA) where: Base-Base interactions energy: -194.015 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.550 local terms energy: -148.429748 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -287.208399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208399 (E_RNA) where: Base-Base interactions energy: -167.244 where: short stacking energy: -86.747 Base-Backbone interact. energy: -1.138 local terms energy: -118.825995 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -172.729027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.729027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729027 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -41.519 Base-Backbone interact. energy: -0.368 local terms energy: -114.970328 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: 4.145 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -179.417562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.417562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.417562 (E_RNA) where: Base-Base interactions energy: -72.392 where: short stacking energy: -59.978 Base-Backbone interact. energy: -0.159 local terms energy: -106.866591 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -623.319169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.319169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.319169 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -179.673 Base-Backbone interact. energy: -1.136 local terms energy: -195.404531 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -50.423 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -578.605772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605772 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -163.713 Base-Backbone interact. energy: -1.103 local terms energy: -182.928480 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -557.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386141 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.090 local terms energy: -186.318640 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -525.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004131 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -158.752 Base-Backbone interact. energy: -2.144 local terms energy: -175.962628 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -24.358 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -525.670024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.670024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670024 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -162.934 Base-Backbone interact. energy: 0.751 local terms energy: -165.609630 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -24.332 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -410.705783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.705783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.705783 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.614 local terms energy: -149.982664 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -339.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.704564 (E_RNA) where: Base-Base interactions energy: -193.466 where: short stacking energy: -101.952 Base-Backbone interact. energy: -1.138 local terms energy: -145.100509 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -18.008 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -270.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.696279 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -89.658 Base-Backbone interact. energy: 0.115 local terms energy: -115.741602 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -180.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.199685 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.071 local terms energy: -117.332095 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -14.780 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -181.425945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.425945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.425945 (E_RNA) where: Base-Base interactions energy: -75.340 where: short stacking energy: -53.685 Base-Backbone interact. energy: -1.816 local terms energy: -104.269476 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: 6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -629.513694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.513694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.513694 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -182.870 Base-Backbone interact. energy: -1.331 local terms energy: -186.855652 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -589.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054562 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -186.395 Base-Backbone interact. energy: -0.223 local terms energy: -198.039225 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -542.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233209 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -151.263 Base-Backbone interact. energy: -1.647 local terms energy: -187.223943 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -505.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921860 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -136.965 Base-Backbone interact. energy: 1.485 local terms energy: -173.492861 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -510.515493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515493 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -136.039 Base-Backbone interact. energy: -1.328 local terms energy: -158.365276 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -441.967902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967902 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.311 local terms energy: -155.907042 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -33.231 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -342.094028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094028 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.897 local terms energy: -159.658840 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -278.013642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.013642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.013642 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -82.711 Base-Backbone interact. energy: 1.490 local terms energy: -122.382365 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -11.271 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -176.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.547407 (E_RNA) where: Base-Base interactions energy: -70.224 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.010 local terms energy: -106.312898 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -179.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.463536 (E_RNA) where: Base-Base interactions energy: -66.480 where: short stacking energy: -48.108 Base-Backbone interact. energy: 3.839 local terms energy: -116.822556 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -2.870 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -637.216937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.216937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.216937 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -190.212 Base-Backbone interact. energy: -0.629 local terms energy: -199.162722 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -585.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773524 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.866 local terms energy: -182.724419 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -559.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.449647 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -172.843 Base-Backbone interact. energy: -1.113 local terms energy: -191.094832 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -546.171676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171676 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -149.778 Base-Backbone interact. energy: -1.431 local terms energy: -165.603125 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -40.098 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -534.645049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645049 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -144.831 Base-Backbone interact. energy: 5.187 local terms energy: -173.176787 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -31.874 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -466.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.597497 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -143.456 Base-Backbone interact. energy: -1.164 local terms energy: -157.959597 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -33.849 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -381.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324122 (E_RNA) where: Base-Base interactions energy: -237.729 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.739 local terms energy: -142.856127 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -190.133824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.133824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.133824 (E_RNA) where: Base-Base interactions energy: -75.783 where: short stacking energy: -52.764 Base-Backbone interact. energy: 0.510 local terms energy: -114.861443 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: 5.045 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: 155 Temperature: 1.300000 Total energy: -240.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.254574 (E_RNA) where: Base-Base interactions energy: -118.812 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.066 local terms energy: -121.376501 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -172.112777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.112777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.112777 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.886 local terms energy: -112.237472 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -635.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.205256 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -193.531 Base-Backbone interact. energy: 0.775 local terms energy: -190.964128 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -27.384 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -595.408106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408106 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.624 local terms energy: -193.738024 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -560.276681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276681 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.756 local terms energy: -180.325085 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -551.035138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035138 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.972 local terms energy: -170.693865 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -515.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693763 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -134.883 Base-Backbone interact. energy: 6.476 local terms energy: -158.337196 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -423.371860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.371860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.371860 (E_RNA) where: Base-Base interactions energy: -280.830 where: short stacking energy: -131.248 Base-Backbone interact. energy: -1.756 local terms energy: -140.785669 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -424.576199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.576199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.576199 (E_RNA) where: Base-Base interactions energy: -279.918 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.580 local terms energy: -144.078356 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -202.985097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.985097 (E_RNA) where: Base-Base interactions energy: -85.974 where: short stacking energy: -82.214 Base-Backbone interact. energy: 1.043 local terms energy: -118.054117 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -201.625338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.625338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.625338 (E_RNA) where: Base-Base interactions energy: -70.134 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.425 local terms energy: -131.065532 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -230.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965171 (E_RNA) where: Base-Base interactions energy: -133.513 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.804 local terms energy: -96.648121 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -629.283014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.283014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.283014 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -191.565 Base-Backbone interact. energy: -1.279 local terms energy: -203.292356 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -584.206867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206867 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.322 local terms energy: -192.902253 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -559.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.099089 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -175.053 Base-Backbone interact. energy: 0.077 local terms energy: -172.867407 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -522.163605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.163605 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -140.561 Base-Backbone interact. energy: 0.277 local terms energy: -164.494401 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -547.547956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547956 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.728 local terms energy: -166.704436 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -420.115056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.115056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.115056 (E_RNA) where: Base-Base interactions energy: -272.537 where: short stacking energy: -119.714 Base-Backbone interact. energy: 1.361 local terms energy: -148.938602 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -446.566246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.566246 (E_RNA) where: Base-Base interactions energy: -281.442 where: short stacking energy: -129.610 Base-Backbone interact. energy: 0.486 local terms energy: -165.610550 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -196.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.102881 (E_RNA) where: Base-Base interactions energy: -76.968 where: short stacking energy: -75.941 Base-Backbone interact. energy: 0.590 local terms energy: -119.724910 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: 0.734 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -182.734487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.734487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.734487 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -62.243 Base-Backbone interact. energy: 0.744 local terms energy: -118.282748 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -4.478 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -172.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.700117 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -64.861 Base-Backbone interact. energy: 0.328 local terms energy: -96.449864 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -20.510 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -622.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.904354 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.881 local terms energy: -189.930856 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -51.374 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -590.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907665 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.012 local terms energy: -194.550001 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -52.614 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -552.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673856 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.257 local terms energy: -185.309447 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -542.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925476 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -170.644 Base-Backbone interact. energy: -1.364 local terms energy: -169.535764 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -48.882 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -527.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.611598 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -139.736 Base-Backbone interact. energy: 0.768 local terms energy: -163.310228 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -33.426 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -436.438710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.438710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438710 (E_RNA) where: Base-Base interactions energy: -274.985 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.059 local terms energy: -161.394640 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.698 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -437.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.994158 (E_RNA) where: Base-Base interactions energy: -283.378 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.815 local terms energy: -153.800873 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -200.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.087298 (E_RNA) where: Base-Base interactions energy: -66.869 where: short stacking energy: -59.937 Base-Backbone interact. energy: 0.145 local terms energy: -133.363049 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -188.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.846960 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.421 local terms energy: -117.227792 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -13.406 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -211.206669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.206669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.206669 (E_RNA) where: Base-Base interactions energy: -108.132 where: short stacking energy: -68.107 Base-Backbone interact. energy: 2.585 local terms energy: -105.659814 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.077 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -631.335797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.335797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.335797 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.647 local terms energy: -192.989451 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -579.139173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139173 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -183.478 Base-Backbone interact. energy: -0.360 local terms energy: -190.457205 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -53.403 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -553.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092135 (E_RNA) where: Base-Base interactions energy: -371.101 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.747 local terms energy: -181.243536 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -42.100 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -537.494741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494741 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -161.010 Base-Backbone interact. energy: 1.393 local terms energy: -172.302576 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -515.896953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896953 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.357 local terms energy: -161.622980 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -442.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305496 (E_RNA) where: Base-Base interactions energy: -312.850 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.570 local terms energy: -128.884967 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -429.258897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.258897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.258897 (E_RNA) where: Base-Base interactions energy: -278.620 where: short stacking energy: -126.661 Base-Backbone interact. energy: 3.469 local terms energy: -154.107726 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -195.893075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.893075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.893075 (E_RNA) where: Base-Base interactions energy: -79.707 where: short stacking energy: -70.529 Base-Backbone interact. energy: 1.451 local terms energy: -117.636393 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -181.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.295832 (E_RNA) where: Base-Base interactions energy: -77.910 where: short stacking energy: -59.071 Base-Backbone interact. energy: 0.752 local terms energy: -104.137985 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -196.011114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.011114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.011114 (E_RNA) where: Base-Base interactions energy: -96.192 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.739 local terms energy: -99.080017 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.275 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -639.491172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.491172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.491172 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -200.030 Base-Backbone interact. energy: -0.460 local terms energy: -202.841415 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -54.624 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: 160 Temperature: 0.950000 Total energy: -581.231592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231592 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -190.741 Base-Backbone interact. energy: -0.937 local terms energy: -187.178168 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -57.370 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: 160 Temperature: 1.000000 Total energy: -559.211297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211297 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -165.617 Base-Backbone interact. energy: 2.682 local terms energy: -180.867652 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -24.550 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -526.240993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240993 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -144.845 Base-Backbone interact. energy: 2.095 local terms energy: -169.979412 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.805 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -492.238775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238775 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -139.816 Base-Backbone interact. energy: -1.048 local terms energy: -171.675033 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -416.931219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931219 (E_RNA) where: Base-Base interactions energy: -270.843 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.268 local terms energy: -145.820261 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -24.416 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -442.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.023071 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -129.977 Base-Backbone interact. energy: 0.855 local terms energy: -148.718843 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -198.119751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.119751 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -69.602 Base-Backbone interact. energy: 1.524 local terms energy: -111.877548 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -204.494869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.494869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.494869 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -55.856 Base-Backbone interact. energy: -1.911 local terms energy: -105.000770 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -3.724 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -163.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.148333 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.602 local terms energy: -106.610812 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: 8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -641.941616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.941616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.941616 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -201.532 Base-Backbone interact. energy: -0.092 local terms energy: -203.616176 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -27.350 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -549.871786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.871786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871786 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.214 local terms energy: -182.871583 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -584.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126189 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -191.696 Base-Backbone interact. energy: -1.149 local terms energy: -194.237527 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -31.723 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -528.309126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309126 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -159.638 Base-Backbone interact. energy: 0.052 local terms energy: -175.017966 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -513.869314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869314 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.693 local terms energy: -163.360985 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -454.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714750 (E_RNA) where: Base-Base interactions energy: -296.736 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.278 local terms energy: -157.700275 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -30.698 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -436.570510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.570510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.570510 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -126.600 Base-Backbone interact. energy: -1.329 local terms energy: -136.937254 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -210.991652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.991652 (E_RNA) where: Base-Base interactions energy: -92.737 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.682 local terms energy: -117.571940 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -6.125 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -192.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.013048 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.703 local terms energy: -105.835191 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -7.430 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -178.387974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.387974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.387974 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.209 local terms energy: -100.392017 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -6.159 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -641.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.560105 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -199.392 Base-Backbone interact. energy: 0.463 local terms energy: -210.358991 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -56.610 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: 162 Temperature: 0.950000 Total energy: -557.256654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.256654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256654 (E_RNA) where: Base-Base interactions energy: -364.296 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.050 local terms energy: -192.910215 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -45.283 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -566.020402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020402 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.268 local terms energy: -184.709866 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -522.022195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022195 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -138.014 Base-Backbone interact. energy: 1.505 local terms energy: -175.785801 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -483.717792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717792 (E_RNA) where: Base-Base interactions energy: -314.961 where: short stacking energy: -138.004 Base-Backbone interact. energy: -1.560 local terms energy: -167.196691 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -443.611749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.611749 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.956 local terms energy: -152.021183 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -436.906422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.906422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.906422 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -134.955 Base-Backbone interact. energy: -1.647 local terms energy: -146.500536 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -28.497 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -187.570700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.570700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.570700 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -45.568 Base-Backbone interact. energy: 0.023 local terms energy: -123.450303 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: 0.175 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: 162 Temperature: 1.300000 Total energy: -232.177808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.177808 (E_RNA) where: Base-Base interactions energy: -115.692 where: short stacking energy: -76.794 Base-Backbone interact. energy: 1.189 local terms energy: -117.674611 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -8.343 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -164.251508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.251508 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -42.838 Base-Backbone interact. energy: 0.685 local terms energy: -114.388163 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: 1.012 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -629.038767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.038767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.038767 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -195.562 Base-Backbone interact. energy: -1.258 local terms energy: -196.238267 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -591.464373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464373 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.213 local terms energy: -203.792404 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -51.162 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -550.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646256 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -163.780 Base-Backbone interact. energy: 0.276 local terms energy: -180.293863 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -509.359684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.359684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359684 (E_RNA) where: Base-Base interactions energy: -335.184 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.800 local terms energy: -173.375978 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -483.534287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534287 (E_RNA) where: Base-Base interactions energy: -313.639 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.870 local terms energy: -169.024879 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -32.075 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -484.860811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860811 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -122.583 Base-Backbone interact. energy: -2.686 local terms energy: -161.946037 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -423.236030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.236030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.236030 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -116.765 Base-Backbone interact. energy: 1.067 local terms energy: -153.298813 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -267.958864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.958864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.958864 (E_RNA) where: Base-Base interactions energy: -152.187 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.688 local terms energy: -115.083815 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.762 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -183.571940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.571940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.571940 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.648 local terms energy: -101.384897 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -173.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.164014 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.636 local terms energy: -115.251819 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -5.961 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -643.156868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.156868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.156868 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -200.579 Base-Backbone interact. energy: -0.885 local terms energy: -203.716556 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -579.354373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354373 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -175.084 Base-Backbone interact. energy: -1.526 local terms energy: -198.485466 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -55.725 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -530.348439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348439 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -145.435 Base-Backbone interact. energy: 5.507 local terms energy: -178.845773 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -506.891510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.891510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891510 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -139.157 Base-Backbone interact. energy: -1.335 local terms energy: -166.231403 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -475.798710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.798710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.798710 (E_RNA) where: Base-Base interactions energy: -324.547 where: short stacking energy: -142.929 Base-Backbone interact. energy: 0.110 local terms energy: -151.361540 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -470.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.619085 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -133.915 Base-Backbone interact. energy: 0.163 local terms energy: -156.597964 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -424.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.441979 (E_RNA) where: Base-Base interactions energy: -262.226 where: short stacking energy: -121.147 Base-Backbone interact. energy: -2.584 local terms energy: -159.631675 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -286.640306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.640306 (E_RNA) where: Base-Base interactions energy: -162.406 where: short stacking energy: -87.982 Base-Backbone interact. energy: 1.745 local terms energy: -125.979477 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -199.903572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.903572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.903572 (E_RNA) where: Base-Base interactions energy: -65.151 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.572 local terms energy: -134.180634 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.503 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -172.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.933862 (E_RNA) where: Base-Base interactions energy: -55.705 where: short stacking energy: -52.887 Base-Backbone interact. energy: -0.704 local terms energy: -116.525013 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -639.512564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.512564 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -195.739 Base-Backbone interact. energy: -1.053 local terms energy: -205.772848 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -55.535 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: 165 Temperature: 0.950000 Total energy: -587.162257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162257 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.374 local terms energy: -191.347064 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -542.286625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.286625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286625 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.098 local terms energy: -181.432178 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -526.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469943 (E_RNA) where: Base-Base interactions energy: -355.534 where: short stacking energy: -156.993 Base-Backbone interact. energy: 1.069 local terms energy: -172.004849 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -483.505620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505620 (E_RNA) where: Base-Base interactions energy: -324.234 where: short stacking energy: -144.148 Base-Backbone interact. energy: -1.154 local terms energy: -158.116955 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.723 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -464.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.494975 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.334 local terms energy: -158.940961 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -412.507738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507738 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.978 local terms energy: -147.255424 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -28.200 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -261.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057271 (E_RNA) where: Base-Base interactions energy: -141.546 where: short stacking energy: -83.895 Base-Backbone interact. energy: 0.077 local terms energy: -119.588132 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -205.774301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774301 (E_RNA) where: Base-Base interactions energy: -78.100 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.553 local terms energy: -127.121708 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -7.568 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -192.182091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.182091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.182091 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.522 local terms energy: -121.239340 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -634.366208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.366208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.366208 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -192.812 Base-Backbone interact. energy: -0.970 local terms energy: -190.021995 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.018896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018896 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.546 local terms energy: -191.789169 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -47.336 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -535.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678848 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -154.724 Base-Backbone interact. energy: 0.712 local terms energy: -167.345658 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -516.545519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545519 (E_RNA) where: Base-Base interactions energy: -358.174 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.631 local terms energy: -157.740282 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -494.206922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206922 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.293 local terms energy: -165.015730 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -455.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257528 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.280 local terms energy: -152.854068 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -31.922 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -443.755408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.755408 (E_RNA) where: Base-Base interactions energy: -303.087 where: short stacking energy: -135.288 Base-Backbone interact. energy: 3.005 local terms energy: -143.673987 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -17.756 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -268.038784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038784 (E_RNA) where: Base-Base interactions energy: -144.940 where: short stacking energy: -84.892 Base-Backbone interact. energy: 0.424 local terms energy: -123.522753 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -12.082 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -193.424816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.424816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.424816 (E_RNA) where: Base-Base interactions energy: -81.980 where: short stacking energy: -70.162 Base-Backbone interact. energy: 3.761 local terms energy: -115.205351 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -17.396 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -193.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.154273 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -50.864 Base-Backbone interact. energy: -0.469 local terms energy: -118.627843 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 5.012 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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -636.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.749621 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -201.997 Base-Backbone interact. energy: -1.104 local terms energy: -197.724861 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -567.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813217 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -164.047 Base-Backbone interact. energy: 0.634 local terms energy: -183.923478 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -577.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193230 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -185.743 Base-Backbone interact. energy: -1.403 local terms energy: -191.605966 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.029 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -526.040309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.040309 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -167.067 Base-Backbone interact. energy: 0.261 local terms energy: -166.944651 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -506.572256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.572256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572256 (E_RNA) where: Base-Base interactions energy: -328.157 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.401 local terms energy: -178.014142 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -435.980061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.980061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.980061 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -149.362 Base-Backbone interact. energy: 2.549 local terms energy: -151.857155 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -440.127058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.127058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127058 (E_RNA) where: Base-Base interactions energy: -285.006 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.126 local terms energy: -153.994479 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -253.582239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.582239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.582239 (E_RNA) where: Base-Base interactions energy: -133.344 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.416 local terms energy: -119.823150 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -8.414 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -191.388985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.388985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.388985 (E_RNA) where: Base-Base interactions energy: -99.992 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.772 local terms energy: -90.625103 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -22.635 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -180.888138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.888138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.888138 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.609 local terms energy: -113.138083 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -623.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.791832 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -192.686 Base-Backbone interact. energy: -0.110 local terms energy: -187.655392 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.226 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -552.282857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282857 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -154.579 Base-Backbone interact. energy: -1.976 local terms energy: -182.580400 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -28.955 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -566.031474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031474 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -192.657 Base-Backbone interact. energy: -0.332 local terms energy: -183.401413 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -50.188 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -563.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928433 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.279 local terms energy: -181.242607 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -486.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356381 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.795 local terms energy: -170.777607 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -492.594391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.594391 (E_RNA) where: Base-Base interactions energy: -335.293 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.612 local terms energy: -156.689654 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -456.332341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.332341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.332341 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.871 local terms energy: -150.406412 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -273.172066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172066 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.142 local terms energy: -120.416764 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -7.641 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: 168 Temperature: 1.300000 Total energy: -176.566174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.566174 (E_RNA) where: Base-Base interactions energy: -72.222 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.208 local terms energy: -104.135795 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -193.570820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.570820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570820 (E_RNA) where: Base-Base interactions energy: -94.454 where: short stacking energy: -64.951 Base-Backbone interact. energy: 0.811 local terms energy: -99.927604 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.375136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375136 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.310 local terms energy: -194.701724 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -52.268 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -576.658793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658793 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.818 local terms energy: -192.214725 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -23.552 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: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -555.387039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387039 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -152.330 Base-Backbone interact. energy: 0.046 local terms energy: -181.429834 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -565.377525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377525 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -166.722 Base-Backbone interact. energy: -1.771 local terms energy: -184.558969 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -478.291462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.291462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.291462 (E_RNA) where: Base-Base interactions energy: -322.467 where: short stacking energy: -138.982 Base-Backbone interact. energy: 1.088 local terms energy: -156.912501 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -481.350436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.350436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.350436 (E_RNA) where: Base-Base interactions energy: -321.689 where: short stacking energy: -141.589 Base-Backbone interact. energy: 0.121 local terms energy: -159.781915 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -35.815 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: 169 Temperature: 1.200000 Total energy: -446.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.010644 (E_RNA) where: Base-Base interactions energy: -300.719 where: short stacking energy: -138.319 Base-Backbone interact. energy: 0.950 local terms energy: -146.241663 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -30.154 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -240.492225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492225 (E_RNA) where: Base-Base interactions energy: -121.518 where: short stacking energy: -56.006 Base-Backbone interact. energy: 1.861 local terms energy: -120.835429 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -204.531318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.531318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.531318 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.271 local terms energy: -123.980000 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -221.577703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577703 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -54.200 Base-Backbone interact. energy: 1.028 local terms energy: -122.800096 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -627.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.888131 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -183.620 Base-Backbone interact. energy: -0.270 local terms energy: -203.190882 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -30.383 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -547.331823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331823 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.479 local terms energy: -180.370049 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -573.284807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284807 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -186.915 Base-Backbone interact. energy: -0.144 local terms energy: -183.386028 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -28.883 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -553.635140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635140 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -157.046 Base-Backbone interact. energy: -1.142 local terms energy: -171.681441 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.329 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -503.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.545158 (E_RNA) where: Base-Base interactions energy: -332.054 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.087 local terms energy: -171.404221 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -445.250652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.250652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250652 (E_RNA) where: Base-Base interactions energy: -281.475 where: short stacking energy: -128.924 Base-Backbone interact. energy: 0.199 local terms energy: -163.975058 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -461.842617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.842617 (E_RNA) where: Base-Base interactions energy: -305.375 where: short stacking energy: -122.343 Base-Backbone interact. energy: -2.346 local terms energy: -154.121624 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -301.885365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.885365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.885365 (E_RNA) where: Base-Base interactions energy: -178.563 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.062 local terms energy: -123.259929 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -259.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.739089 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.412 local terms energy: -122.324111 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -161.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.130412 (E_RNA) where: Base-Base interactions energy: -51.142 where: short stacking energy: -40.013 Base-Backbone interact. energy: 0.100 local terms energy: -110.089038 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -629.371308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.371308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371308 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -183.799 Base-Backbone interact. energy: -1.263 local terms energy: -200.125095 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -572.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558813 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -179.395 Base-Backbone interact. energy: 3.532 local terms energy: -190.718338 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -541.451579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.451579 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.710 local terms energy: -184.421652 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -43.176 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -546.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234055 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -147.767 Base-Backbone interact. energy: -2.867 local terms energy: -169.465272 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -34.830 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -505.953037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953037 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.549 local terms energy: -163.339124 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -44.424 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -482.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.810772 (E_RNA) where: Base-Base interactions energy: -315.897 where: short stacking energy: -138.186 Base-Backbone interact. energy: -1.581 local terms energy: -165.332579 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -437.188456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188456 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.277 local terms energy: -155.507500 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -327.290055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.290055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.290055 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.560 local terms energy: -112.971140 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -259.355049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.355049 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -68.418 Base-Backbone interact. energy: 3.229 local terms energy: -127.149385 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -187.660949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.660949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.660949 (E_RNA) where: Base-Base interactions energy: -75.983 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.367 local terms energy: -111.311013 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: 4.052 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -626.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.120167 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -191.642 Base-Backbone interact. energy: -0.833 local terms energy: -197.672261 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -584.633499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633499 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -184.398 Base-Backbone interact. energy: -0.681 local terms energy: -194.087717 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -558.604889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604889 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.452 local terms energy: -182.102754 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -46.746 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -525.783175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783175 (E_RNA) where: Base-Base interactions energy: -348.752 where: short stacking energy: -142.709 Base-Backbone interact. energy: 5.719 local terms energy: -182.750564 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -505.500957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.500957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500957 (E_RNA) where: Base-Base interactions energy: -338.835 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.772 local terms energy: -165.894079 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -472.887439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.887439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.887439 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.023 local terms energy: -164.762890 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -445.465012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.465012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.465012 (E_RNA) where: Base-Base interactions energy: -281.033 where: short stacking energy: -119.489 Base-Backbone interact. energy: -1.743 local terms energy: -162.689312 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -359.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.248223 (E_RNA) where: Base-Base interactions energy: -232.322 where: short stacking energy: -101.566 Base-Backbone interact. energy: -1.163 local terms energy: -125.763900 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -258.444039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.444039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.444039 (E_RNA) where: Base-Base interactions energy: -137.328 where: short stacking energy: -91.702 Base-Backbone interact. energy: 0.056 local terms energy: -121.172275 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -173.380350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.380350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.380350 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -58.599 Base-Backbone interact. energy: 1.057 local terms energy: -110.647542 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -3.092 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -633.514347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.514347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.514347 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -190.568 Base-Backbone interact. energy: -0.771 local terms energy: -194.840928 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -51.013 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -577.180368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180368 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -180.315 Base-Backbone interact. energy: -1.330 local terms energy: -186.046585 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -52.411 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -575.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190625 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.108 local terms energy: -194.199964 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -47.605 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -494.436064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.436064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.436064 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -135.330 Base-Backbone interact. energy: -2.046 local terms energy: -163.801596 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -499.484745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484745 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.980 local terms energy: -159.879763 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -39.134 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -462.801125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.801125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801125 (E_RNA) where: Base-Base interactions energy: -311.713 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.868 local terms energy: -150.219213 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.003 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -424.704472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.704472 (E_RNA) where: Base-Base interactions energy: -280.512 where: short stacking energy: -131.096 Base-Backbone interact. energy: 1.024 local terms energy: -145.216015 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -370.772529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.772529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772529 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.487 local terms energy: -133.358030 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -20.742 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -244.070784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.070784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.070784 (E_RNA) where: Base-Base interactions energy: -132.303 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.706 local terms energy: -111.062030 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -165.889975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.889975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889975 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -45.839 Base-Backbone interact. energy: -1.227 local terms energy: -117.191970 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -2.301 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -642.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.023413 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -194.869 Base-Backbone interact. energy: 0.268 local terms energy: -198.509043 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -583.073734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073734 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -176.971 Base-Backbone interact. energy: -1.526 local terms energy: -193.226429 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -562.885841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885841 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.216 local terms energy: -190.507124 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -491.700372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.700372 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.160 local terms energy: -156.802426 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -467.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.690899 (E_RNA) where: Base-Base interactions energy: -306.513 where: short stacking energy: -137.242 Base-Backbone interact. energy: -1.534 local terms energy: -159.644819 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -496.105702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.105702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105702 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.392 local terms energy: -149.347650 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -411.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553008 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -116.754 Base-Backbone interact. energy: -1.086 local terms energy: -139.677980 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -19.223 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -373.541641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541641 (E_RNA) where: Base-Base interactions energy: -231.577 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.379 local terms energy: -141.585781 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -244.210836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.210836 (E_RNA) where: Base-Base interactions energy: -125.040 where: short stacking energy: -75.834 Base-Backbone interact. energy: 1.414 local terms energy: -120.584853 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -178.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.298031 (E_RNA) where: Base-Base interactions energy: -60.214 where: short stacking energy: -53.941 Base-Backbone interact. energy: 1.830 local terms energy: -119.914043 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -637.588627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.588627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.588627 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -195.122 Base-Backbone interact. energy: -0.728 local terms energy: -200.529315 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -573.726661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726661 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.785 local terms energy: -185.809348 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -573.020505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020505 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.747 local terms energy: -189.335258 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -31.073 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -493.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.946572 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -149.916 Base-Backbone interact. energy: -1.623 local terms energy: -171.564301 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -32.136 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -469.748449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748449 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.521 local terms energy: -149.500225 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -495.345822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345822 (E_RNA) where: Base-Base interactions energy: -331.521 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.319 local terms energy: -164.143591 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -33.744 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -430.826068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.826068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.826068 (E_RNA) where: Base-Base interactions energy: -264.088 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.678 local terms energy: -166.060268 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -306.522668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.522668 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -96.442 Base-Backbone interact. energy: -0.167 local terms energy: -130.426112 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -262.371367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.371367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.371367 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.704 local terms energy: -104.245321 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -175.247940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.247940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.247940 (E_RNA) where: Base-Base interactions energy: -54.167 where: short stacking energy: -50.705 Base-Backbone interact. energy: -0.263 local terms energy: -120.817957 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -643.568034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.568034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568034 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -195.843 Base-Backbone interact. energy: -1.183 local terms energy: -203.960929 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -31.165 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -569.551937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551937 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.293 local terms energy: -177.819499 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.900 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.200371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200371 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -174.676 Base-Backbone interact. energy: 0.112 local terms energy: -193.064437 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -540.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356918 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -162.038 Base-Backbone interact. energy: 0.830 local terms energy: -178.973863 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -473.261533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.261533 (E_RNA) where: Base-Base interactions energy: -314.695 where: short stacking energy: -121.908 Base-Backbone interact. energy: -1.815 local terms energy: -156.752349 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -463.984850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984850 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.310 local terms energy: -150.877737 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -449.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.971253 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.700 local terms energy: -150.422093 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -311.408612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408612 (E_RNA) where: Base-Base interactions energy: -172.174 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.956 local terms energy: -138.278445 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -17.455 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -267.925215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.925215 (E_RNA) where: Base-Base interactions energy: -146.675 where: short stacking energy: -76.311 Base-Backbone interact. energy: 1.088 local terms energy: -122.337876 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -154.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.185331 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -40.152 Base-Backbone interact. energy: 0.446 local terms energy: -107.166070 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -16.950 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -640.841335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.841335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.841335 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -198.630 Base-Backbone interact. energy: -0.689 local terms energy: -190.600609 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384671 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -182.657 Base-Backbone interact. energy: -2.454 local terms energy: -200.134787 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -578.601957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601957 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -187.305 Base-Backbone interact. energy: -0.036 local terms energy: -195.206840 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -499.339335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.339335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.339335 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -151.353 Base-Backbone interact. energy: 3.107 local terms energy: -172.865870 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -503.577122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577122 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.607 local terms energy: -179.804829 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -39.049 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -439.153947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.153947 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -125.883 Base-Backbone interact. energy: 1.253 local terms energy: -138.081820 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -433.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.270706 (E_RNA) where: Base-Base interactions energy: -288.091 where: short stacking energy: -126.205 Base-Backbone interact. energy: 0.643 local terms energy: -145.822854 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -308.698825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.698825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.698825 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.584 local terms energy: -113.046636 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -285.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.743042 (E_RNA) where: Base-Base interactions energy: -155.255 where: short stacking energy: -87.916 Base-Backbone interact. energy: 1.500 local terms energy: -131.987894 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.130 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -173.465114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.465114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.465114 (E_RNA) where: Base-Base interactions energy: -63.697 where: short stacking energy: -57.633 Base-Backbone interact. energy: -1.070 local terms energy: -108.698131 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -629.354409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.354409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.354409 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -193.884 Base-Backbone interact. energy: -0.452 local terms energy: -189.492939 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -51.320 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -582.091800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091800 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -182.039 Base-Backbone interact. energy: -1.158 local terms energy: -200.321393 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -48.207 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -576.537197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537197 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.577 local terms energy: -185.784245 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -47.153 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -476.453157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453157 (E_RNA) where: Base-Base interactions energy: -319.583 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.489 local terms energy: -156.380295 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -519.169136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169136 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.203 local terms energy: -179.677207 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -42.483 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -429.156713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.156713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.156713 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.308 local terms energy: -163.022671 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -438.798452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.798452 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.731 local terms energy: -143.960900 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -339.921288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.921288 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -99.294 Base-Backbone interact. energy: -1.496 local terms energy: -139.231196 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -18.174 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -272.887444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.887444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.887444 (E_RNA) where: Base-Base interactions energy: -164.409 where: short stacking energy: -72.441 Base-Backbone interact. energy: 2.891 local terms energy: -111.368838 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -174.997333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.997333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.997333 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -50.742 Base-Backbone interact. energy: -0.439 local terms energy: -118.389149 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -11.424 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -640.463556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.463556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.463556 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -193.340 Base-Backbone interact. energy: -0.670 local terms energy: -200.378174 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -55.999 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: 179 Temperature: 0.950000 Total energy: -586.070411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070411 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -169.343 Base-Backbone interact. energy: -1.266 local terms energy: -196.576350 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -544.026556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.026556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026556 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.567 local terms energy: -166.218685 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -540.643704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643704 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.184 local terms energy: -188.653411 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -481.586309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586309 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -143.749 Base-Backbone interact. energy: 0.957 local terms energy: -172.786349 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -469.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930559 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.495 local terms energy: -152.872106 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -442.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.045973 (E_RNA) where: Base-Base interactions energy: -291.783 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.394 local terms energy: -149.869007 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -33.652 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -297.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746270 (E_RNA) where: Base-Base interactions energy: -180.474 where: short stacking energy: -99.538 Base-Backbone interact. energy: 0.317 local terms energy: -117.589170 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -310.671925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.671925 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -93.859 Base-Backbone interact. energy: 0.819 local terms energy: -113.251938 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -178.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.670147 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -47.386 Base-Backbone interact. energy: 0.172 local terms energy: -103.507215 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: 13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -641.692879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.692879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.692879 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -206.763 Base-Backbone interact. energy: -1.213 local terms energy: -203.569725 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -590.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870353 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -174.337 Base-Backbone interact. energy: -1.213 local terms energy: -206.198545 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -545.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495643 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.134 local terms energy: -180.047165 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -540.558308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.558308 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.780 local terms energy: -175.667041 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -499.150939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150939 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.342 local terms energy: -164.404011 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -474.679455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.679455 (E_RNA) where: Base-Base interactions energy: -323.885 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.487 local terms energy: -150.307919 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -402.078406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.078406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.078406 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.407 local terms energy: -144.788119 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.971 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -321.617159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.617159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.617159 (E_RNA) where: Base-Base interactions energy: -187.889 where: short stacking energy: -82.858 Base-Backbone interact. energy: 0.074 local terms energy: -133.802204 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -325.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933040 (E_RNA) where: Base-Base interactions energy: -199.391 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.296 local terms energy: -126.246142 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -16.995 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -171.186515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.186515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.186515 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.655 local terms energy: -103.095183 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -627.970287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.970287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.970287 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -197.081 Base-Backbone interact. energy: -1.944 local terms energy: -191.886428 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -27.477 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.244147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244147 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -187.804 Base-Backbone interact. energy: -1.399 local terms energy: -197.266438 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -27.810 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -556.027416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.027416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027416 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -174.251 Base-Backbone interact. energy: 0.905 local terms energy: -178.731276 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -507.837337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837337 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -149.991 Base-Backbone interact. energy: -2.371 local terms energy: -168.237396 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -524.790749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790749 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.965 local terms energy: -164.162372 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -34.782 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: 181 Temperature: 1.150000 Total energy: -470.542614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.542614 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.639 local terms energy: -159.103617 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -31.454 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -395.977790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.977790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977790 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -120.402 Base-Backbone interact. energy: 0.334 local terms energy: -144.926566 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -265.872080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.872080 (E_RNA) where: Base-Base interactions energy: -154.330 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.396 local terms energy: -111.146083 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -12.269 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -351.455398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.455398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.455398 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -102.718 Base-Backbone interact. energy: -1.445 local terms energy: -133.928752 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -22.208 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -185.266499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.266499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.266499 (E_RNA) where: Base-Base interactions energy: -84.856 where: short stacking energy: -55.228 Base-Backbone interact. energy: 0.196 local terms energy: -100.606333 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -630.670636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.670636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.670636 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -191.918 Base-Backbone interact. energy: 0.162 local terms energy: -194.976392 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -606.813012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.813012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813012 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -185.217 Base-Backbone interact. energy: -1.296 local terms energy: -193.228556 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -49.862 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: 182 Temperature: 1.000000 Total energy: -544.232524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.232524 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.732 local terms energy: -180.965990 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -482.145396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.145396 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -138.217 Base-Backbone interact. energy: -1.383 local terms energy: -165.198721 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -27.061 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -514.818819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.818819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818819 (E_RNA) where: Base-Base interactions energy: -343.790 where: short stacking energy: -157.630 Base-Backbone interact. energy: -2.557 local terms energy: -168.471882 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -34.925 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -460.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352497 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -129.663 Base-Backbone interact. energy: 0.436 local terms energy: -151.433826 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -413.021216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.021216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021216 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.377 local terms energy: -139.705186 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -292.178061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178061 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -92.744 Base-Backbone interact. energy: 0.412 local terms energy: -130.811275 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -183.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.050280 (E_RNA) where: Base-Base interactions energy: -71.429 where: short stacking energy: -56.430 Base-Backbone interact. energy: -0.316 local terms energy: -111.304666 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -307.790911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.790911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.790911 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.384 local terms energy: -130.248375 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -624.721320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.721320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.721320 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -204.777 Base-Backbone interact. energy: -0.887 local terms energy: -191.130405 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -53.428 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -572.878068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878068 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -170.396 Base-Backbone interact. energy: -1.125 local terms energy: -189.794356 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -26.677 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -562.264429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264429 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.252 local terms energy: -181.285810 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.157 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -544.969023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969023 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.745 local terms energy: -181.466529 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -21.937 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -486.599350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599350 (E_RNA) where: Base-Base interactions energy: -323.671 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.717 local terms energy: -162.211551 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -443.833636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.833636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.833636 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.340 local terms energy: -147.559901 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -23.821 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -412.057520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.057520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.057520 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -111.650 Base-Backbone interact. energy: -1.178 local terms energy: -153.121293 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -279.883442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.883442 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.381 local terms energy: -139.121597 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -185.374212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.374212 (E_RNA) where: Base-Base interactions energy: -76.770 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.492 local terms energy: -108.112139 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.359 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -288.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.849306 (E_RNA) where: Base-Base interactions energy: -165.579 where: short stacking energy: -83.826 Base-Backbone interact. energy: 0.713 local terms energy: -123.983470 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -629.496741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.496741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.496741 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -192.096 Base-Backbone interact. energy: -0.297 local terms energy: -199.461876 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.669 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -559.437690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.437690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437690 (E_RNA) where: Base-Base interactions energy: -378.420 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.179 local terms energy: -180.838832 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -45.190 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -577.868356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868356 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -177.169 Base-Backbone interact. energy: -0.813 local terms energy: -203.474070 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -31.344 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -541.186600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186600 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -171.760 Base-Backbone interact. energy: 1.033 local terms energy: -162.043211 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.416 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -485.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698399 (E_RNA) where: Base-Base interactions energy: -326.469 where: short stacking energy: -152.652 Base-Backbone interact. energy: -1.532 local terms energy: -157.697352 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -461.766418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.766418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766418 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.010 local terms energy: -131.703065 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -19.626 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -438.167768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.167768 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.706 local terms energy: -148.959544 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.221 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -261.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.469095 (E_RNA) where: Base-Base interactions energy: -147.690 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.114 local terms energy: -113.664964 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -295.142467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.142467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.142467 (E_RNA) where: Base-Base interactions energy: -168.130 where: short stacking energy: -92.402 Base-Backbone interact. energy: 1.121 local terms energy: -128.133155 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -19.885 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: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -167.187927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.187927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.187927 (E_RNA) where: Base-Base interactions energy: -68.845 where: short stacking energy: -48.750 Base-Backbone interact. energy: 0.996 local terms energy: -99.338489 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -632.222623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.222623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.222623 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -193.914 Base-Backbone interact. energy: -2.140 local terms energy: -199.563059 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -579.570813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570813 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -181.285 Base-Backbone interact. energy: -1.107 local terms energy: -193.908049 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -25.347 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -561.936724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936724 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.332 local terms energy: -193.117132 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.404 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -539.342752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342752 (E_RNA) where: Base-Base interactions energy: -355.344 where: short stacking energy: -159.299 Base-Backbone interact. energy: -1.516 local terms energy: -182.481965 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -486.001691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.001691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001691 (E_RNA) where: Base-Base interactions energy: -327.115 where: short stacking energy: -151.934 Base-Backbone interact. energy: -1.484 local terms energy: -157.403248 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -434.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.585711 (E_RNA) where: Base-Base interactions energy: -286.978 where: short stacking energy: -137.762 Base-Backbone interact. energy: -1.978 local terms energy: -145.630317 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -388.843372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843372 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.918 local terms energy: -136.999345 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -296.280436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.280436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.280436 (E_RNA) where: Base-Base interactions energy: -168.091 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.915 local terms energy: -127.274961 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -272.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010530 (E_RNA) where: Base-Base interactions energy: -140.623 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.354 local terms energy: -131.033441 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -162.626143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.626143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.626143 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -48.172 Base-Backbone interact. energy: -0.677 local terms energy: -109.861038 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -634.097887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.097887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.097887 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -198.699 Base-Backbone interact. energy: -0.323 local terms energy: -194.325016 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868219 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.270 local terms energy: -196.134091 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -527.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747423 (E_RNA) where: Base-Base interactions energy: -347.930 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.293 local terms energy: -179.524036 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -510.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233467 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.768 local terms energy: -176.843307 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -476.142549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142549 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.836 local terms energy: -156.284150 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -431.857191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857191 (E_RNA) where: Base-Base interactions energy: -283.716 where: short stacking energy: -119.492 Base-Backbone interact. energy: -1.212 local terms energy: -146.928240 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -26.457 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -358.101119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.101119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101119 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -107.631 Base-Backbone interact. energy: 0.679 local terms energy: -130.213177 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -323.078833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.078833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.078833 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.129 local terms energy: -126.578809 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -303.199187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199187 (E_RNA) where: Base-Base interactions energy: -187.073 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.511 local terms energy: -115.614969 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -162.008486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.008486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.008486 (E_RNA) where: Base-Base interactions energy: -58.301 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.097 local terms energy: -103.609926 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: 2.202 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -627.368415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.368415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.368415 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -193.883 Base-Backbone interact. energy: -2.245 local terms energy: -193.953726 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -51.428 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: 187 Temperature: 0.950000 Total energy: -579.482061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.482061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482061 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.472 local terms energy: -192.828293 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -555.741563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741563 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -160.122 Base-Backbone interact. energy: 1.926 local terms energy: -179.160575 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -24.267 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -499.393315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.393315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393315 (E_RNA) where: Base-Base interactions energy: -315.378 where: short stacking energy: -149.965 Base-Backbone interact. energy: -1.863 local terms energy: -182.152852 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -495.301354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.301354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.301354 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.046 local terms energy: -174.954349 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -416.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240018 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -114.859 Base-Backbone interact. energy: 3.337 local terms energy: -163.951106 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -356.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.413122 (E_RNA) where: Base-Base interactions energy: -212.367 where: short stacking energy: -115.421 Base-Backbone interact. energy: -1.146 local terms energy: -142.899365 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -26.367 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -324.921038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921038 (E_RNA) where: Base-Base interactions energy: -185.117 where: short stacking energy: -100.309 Base-Backbone interact. energy: -1.105 local terms energy: -138.699344 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -320.965236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.965236 (E_RNA) where: Base-Base interactions energy: -185.495 where: short stacking energy: -103.560 Base-Backbone interact. energy: -1.164 local terms energy: -134.305571 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -169.516555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.516555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.516555 (E_RNA) where: Base-Base interactions energy: -46.772 where: short stacking energy: -45.638 Base-Backbone interact. energy: 1.962 local terms energy: -124.707287 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -641.424094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.424094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.424094 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.653 local terms energy: -200.497711 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -580.001488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001488 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -174.633 Base-Backbone interact. energy: 0.106 local terms energy: -186.166719 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -28.913 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -566.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513610 (E_RNA) where: Base-Base interactions energy: -369.962 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.561 local terms energy: -195.990868 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -500.865753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.865753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865753 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -148.196 Base-Backbone interact. energy: 2.613 local terms energy: -146.067049 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -488.307596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.307596 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -141.505 Base-Backbone interact. energy: -1.744 local terms energy: -159.873399 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -456.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594282 (E_RNA) where: Base-Base interactions energy: -286.534 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.585 local terms energy: -169.475009 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -31.716 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -319.392998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.392998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.392998 (E_RNA) where: Base-Base interactions energy: -175.907 where: short stacking energy: -98.242 Base-Backbone interact. energy: 0.521 local terms energy: -144.006336 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -353.314389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314389 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.612 local terms energy: -127.361695 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -289.583373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.583373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583373 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -91.777 Base-Backbone interact. energy: 2.004 local terms energy: -114.803882 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -169.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.625613 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.446 local terms energy: -128.093943 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: 5.568 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -634.979194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.979194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.979194 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.891 local terms energy: -198.996992 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -570.200817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.200817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200817 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.423 local terms energy: -186.154634 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -547.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087917 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.858 local terms energy: -180.070216 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.395 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -549.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687090 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.332 local terms energy: -185.311365 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -48.716 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: 189 Temperature: 1.100000 Total energy: -489.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782963 (E_RNA) where: Base-Base interactions energy: -336.351 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.035 local terms energy: -153.397810 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.987 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -461.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731600 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.646 local terms energy: -156.236025 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -32.982 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -311.277644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.277644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.277644 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.324 local terms energy: -134.535432 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -309.440349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440349 (E_RNA) where: Base-Base interactions energy: -179.827 where: short stacking energy: -96.960 Base-Backbone interact. energy: 2.757 local terms energy: -132.371239 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -345.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368982 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -112.344 Base-Backbone interact. energy: 0.584 local terms energy: -126.252122 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -26.860 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -181.522297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.522297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.522297 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.404 local terms energy: -116.380656 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -620.247215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.247215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247215 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -185.369 Base-Backbone interact. energy: -0.687 local terms energy: -195.313478 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -586.058613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058613 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.443 local terms energy: -190.807742 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -574.991941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991941 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -172.005 Base-Backbone interact. energy: 0.400 local terms energy: -193.387868 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.529 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -536.379877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379877 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -161.701 Base-Backbone interact. energy: -1.026 local terms energy: -181.392649 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -480.759783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759783 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -129.040 Base-Backbone interact. energy: -1.635 local terms energy: -161.533006 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -457.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470015 (E_RNA) where: Base-Base interactions energy: -287.282 where: short stacking energy: -141.994 Base-Backbone interact. energy: 1.103 local terms energy: -171.290975 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -327.058092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058092 (E_RNA) where: Base-Base interactions energy: -200.061 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.443 local terms energy: -126.554551 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -342.313212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.313212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313212 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -91.687 Base-Backbone interact. energy: 0.763 local terms energy: -152.497702 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -342.418558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418558 (E_RNA) where: Base-Base interactions energy: -202.239 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.324 local terms energy: -139.855635 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -205.032100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.032100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.032100 (E_RNA) where: Base-Base interactions energy: -97.449 where: short stacking energy: -54.601 Base-Backbone interact. energy: -0.117 local terms energy: -107.466224 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.557 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -625.612102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.612102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.612102 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -184.489 Base-Backbone interact. energy: -0.352 local terms energy: -203.749372 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -54.953 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: 191 Temperature: 0.950000 Total energy: -595.630275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630275 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -165.723 Base-Backbone interact. energy: -1.713 local terms energy: -185.662419 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.889 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -564.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980558 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -180.780 Base-Backbone interact. energy: 1.331 local terms energy: -193.271957 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -522.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295187 (E_RNA) where: Base-Base interactions energy: -350.635 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.101 local terms energy: -171.559524 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.807 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -456.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269001 (E_RNA) where: Base-Base interactions energy: -294.818 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.709 local terms energy: -160.741904 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -433.173848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.173848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173848 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.553 local terms energy: -165.115920 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -32.982 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -360.230074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.230074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.230074 (E_RNA) where: Base-Base interactions energy: -215.447 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.939 local terms energy: -143.843946 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -316.690259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.690259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.690259 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.434 local terms energy: -125.341587 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -16.696 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -308.556602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.556602 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.940 local terms energy: -116.128794 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -15.652 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -194.447290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.447290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.447290 (E_RNA) where: Base-Base interactions energy: -88.007 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.153 local terms energy: -106.287165 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -644.427864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.427864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.427864 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -199.256 Base-Backbone interact. energy: 0.065 local terms energy: -199.444624 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.479106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479106 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -175.616 Base-Backbone interact. energy: -1.195 local terms energy: -192.290684 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -563.158482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158482 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.522 local terms energy: -181.166957 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.063 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -525.669849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.669849 (E_RNA) where: Base-Base interactions energy: -342.225 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.119 local terms energy: -183.325521 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -494.155497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.155497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155497 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -164.434 Base-Backbone interact. energy: -1.295 local terms energy: -159.095237 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -447.326180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326180 (E_RNA) where: Base-Base interactions energy: -279.520 where: short stacking energy: -129.815 Base-Backbone interact. energy: 1.104 local terms energy: -168.909938 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -350.598812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.598812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.598812 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.599 local terms energy: -133.849179 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -22.639 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -338.129813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.129813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129813 (E_RNA) where: Base-Base interactions energy: -211.211 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.734 local terms energy: -126.184987 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -281.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112544 (E_RNA) where: Base-Base interactions energy: -161.917 where: short stacking energy: -89.026 Base-Backbone interact. energy: 5.204 local terms energy: -124.399460 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -8.698 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -217.605059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.605059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.605059 (E_RNA) where: Base-Base interactions energy: -129.336 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.792 local terms energy: -87.476807 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -643.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.118389 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -188.374 Base-Backbone interact. energy: -0.794 local terms energy: -201.653749 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -589.707633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707633 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -174.476 Base-Backbone interact. energy: 0.281 local terms energy: -186.740229 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -563.584685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584685 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -162.841 Base-Backbone interact. energy: -2.379 local terms energy: -178.807570 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -498.783615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.783615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783615 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.394 local terms energy: -170.013068 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -490.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.637852 (E_RNA) where: Base-Base interactions energy: -338.110 where: short stacking energy: -137.212 Base-Backbone interact. energy: 0.131 local terms energy: -152.658021 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -457.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.390437 (E_RNA) where: Base-Base interactions energy: -301.944 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.165 local terms energy: -155.281701 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -372.987660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987660 (E_RNA) where: Base-Base interactions energy: -223.024 where: short stacking energy: -113.434 Base-Backbone interact. energy: 0.186 local terms energy: -150.149591 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -338.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977741 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.757 local terms energy: -129.286796 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -269.601365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.601365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.601365 (E_RNA) where: Base-Base interactions energy: -159.844 where: short stacking energy: -75.953 Base-Backbone interact. energy: 3.109 local terms energy: -112.866443 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -265.497041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.497041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497041 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.328 local terms energy: -116.927836 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -637.660288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.660288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.660288 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -194.577 Base-Backbone interact. energy: -1.052 local terms energy: -202.800798 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -591.267324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267324 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.997 local terms energy: -194.657752 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -577.541430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541430 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.321 local terms energy: -182.484576 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -492.934324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934324 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.683 local terms energy: -169.228101 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -35.761 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -449.197866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.197866 (E_RNA) where: Base-Base interactions energy: -283.841 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.597 local terms energy: -164.760147 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -39.100 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -466.560407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560407 (E_RNA) where: Base-Base interactions energy: -311.998 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.503 local terms energy: -154.059129 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -364.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.542078 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -106.666 Base-Backbone interact. energy: 0.441 local terms energy: -149.204923 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -363.808498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.808498 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -108.383 Base-Backbone interact. energy: 2.622 local terms energy: -154.989112 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -24.649 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -185.491050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.491050 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -46.085 Base-Backbone interact. energy: 3.183 local terms energy: -123.392890 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -231.520340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.520340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.520340 (E_RNA) where: Base-Base interactions energy: -108.636 where: short stacking energy: -46.894 Base-Backbone interact. energy: -2.250 local terms energy: -120.634255 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.089 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -628.390225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.390225 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.056 local terms energy: -198.401712 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.752909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752909 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -183.902 Base-Backbone interact. energy: -0.302 local terms energy: -201.590168 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -53.654 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: 195 Temperature: 1.000000 Total energy: -577.961217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961217 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -166.518 Base-Backbone interact. energy: -1.000 local terms energy: -166.086356 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -503.288175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.288175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288175 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.957 local terms energy: -159.137028 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -459.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.859304 (E_RNA) where: Base-Base interactions energy: -282.308 where: short stacking energy: -127.182 Base-Backbone interact. energy: -1.630 local terms energy: -175.921558 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -449.290976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.290976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.290976 (E_RNA) where: Base-Base interactions energy: -314.544 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.617 local terms energy: -135.363778 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -358.532109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.532109 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -110.573 Base-Backbone interact. energy: 0.498 local terms energy: -146.686743 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -17.092 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -330.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.162844 (E_RNA) where: Base-Base interactions energy: -204.553 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.141 local terms energy: -125.468833 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -12.703 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: 195 Temperature: 1.300000 Total energy: -185.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.348985 (E_RNA) where: Base-Base interactions energy: -82.879 where: short stacking energy: -71.042 Base-Backbone interact. energy: 5.318 local terms energy: -107.788166 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -1.405 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -227.112031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.112031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.112031 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.749 local terms energy: -120.115281 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -622.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.894934 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -190.275 Base-Backbone interact. energy: -0.776 local terms energy: -188.375722 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -23.098 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540237 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -183.378 Base-Backbone interact. energy: -2.040 local terms energy: -187.790440 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -50.674 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: 196 Temperature: 1.000000 Total energy: -573.396251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396251 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -157.360 Base-Backbone interact. energy: -1.389 local terms energy: -176.171573 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.807 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -510.910008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.910008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910008 (E_RNA) where: Base-Base interactions energy: -339.597 where: short stacking energy: -156.496 Base-Backbone interact. energy: -1.517 local terms energy: -169.795223 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -473.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710270 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.138 local terms energy: -158.755759 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -38.973 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -448.860430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.860430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.860430 (E_RNA) where: Base-Base interactions energy: -286.553 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.493 local terms energy: -161.814160 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -375.720541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.720541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720541 (E_RNA) where: Base-Base interactions energy: -254.267 where: short stacking energy: -120.251 Base-Backbone interact. energy: 3.367 local terms energy: -124.820377 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -314.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871762 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.114 local terms energy: -134.478527 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -199.881139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.881139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.881139 (E_RNA) where: Base-Base interactions energy: -94.054 where: short stacking energy: -62.109 Base-Backbone interact. energy: -1.620 local terms energy: -104.207078 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -166.461815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.461815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.461815 (E_RNA) where: Base-Base interactions energy: -69.227 where: short stacking energy: -54.349 Base-Backbone interact. energy: -1.377 local terms energy: -95.857211 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -616.456601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.456601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.456601 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -190.689 Base-Backbone interact. energy: -0.392 local terms energy: -192.719145 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -589.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536888 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -180.741 Base-Backbone interact. energy: -1.504 local terms energy: -199.455651 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -574.882593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882593 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.779 local terms energy: -180.928728 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -523.341991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.341991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341991 (E_RNA) where: Base-Base interactions energy: -352.174 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.347 local terms energy: -170.820645 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -485.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.298432 (E_RNA) where: Base-Base interactions energy: -319.127 where: short stacking energy: -158.400 Base-Backbone interact. energy: 2.211 local terms energy: -168.381914 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -440.344778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.344778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344778 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -124.660 Base-Backbone interact. energy: -1.803 local terms energy: -161.298888 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -334.988357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.988357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.988357 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -96.189 Base-Backbone interact. energy: 2.385 local terms energy: -118.596754 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -330.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.287057 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.194 local terms energy: -136.230879 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -24.721 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -231.340453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.340453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.340453 (E_RNA) where: Base-Base interactions energy: -115.615 where: short stacking energy: -66.217 Base-Backbone interact. energy: 0.736 local terms energy: -116.461349 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -198.271040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.271040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.271040 (E_RNA) where: Base-Base interactions energy: -83.256 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.090 local terms energy: -114.925419 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -14.290 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.073260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073260 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -178.160 Base-Backbone interact. energy: -0.232 local terms energy: -190.311263 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.493 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -609.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684050 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -185.449 Base-Backbone interact. energy: -1.102 local terms energy: -188.646573 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -47.417 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -584.092919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092919 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.901 local terms energy: -180.285493 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -500.087721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087721 (E_RNA) where: Base-Base interactions energy: -329.464 where: short stacking energy: -146.070 Base-Backbone interact. energy: -1.004 local terms energy: -169.619737 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -34.314 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -475.226386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.226386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.226386 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.649 local terms energy: -165.178438 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.140 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -441.414981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.414981 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.154 local terms energy: -162.346811 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -375.940447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.940447 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -114.695 Base-Backbone interact. energy: -1.164 local terms energy: -153.830335 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -334.169406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.169406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.169406 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.874 local terms energy: -123.833149 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -305.516616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.516616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.516616 (E_RNA) where: Base-Base interactions energy: -173.831 where: short stacking energy: -91.383 Base-Backbone interact. energy: 0.724 local terms energy: -132.409349 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -169.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.375383 (E_RNA) where: Base-Base interactions energy: -53.906 where: short stacking energy: -50.980 Base-Backbone interact. energy: -1.005 local terms energy: -114.464746 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -610.416903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416903 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -189.526 Base-Backbone interact. energy: -0.343 local terms energy: -209.384928 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -57.374 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -606.984904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984904 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.403 local terms energy: -187.674435 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107845 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.322 local terms energy: -181.686920 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -503.027533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.027533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.027533 (E_RNA) where: Base-Base interactions energy: -347.876 where: short stacking energy: -144.962 Base-Backbone interact. energy: -1.246 local terms energy: -153.905913 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -494.588805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.588805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588805 (E_RNA) where: Base-Base interactions energy: -331.335 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.991 local terms energy: -162.261991 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -42.013 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -469.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767532 (E_RNA) where: Base-Base interactions energy: -288.545 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.243 local terms energy: -180.979188 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -354.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040957 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -103.346 Base-Backbone interact. energy: 0.290 local terms energy: -146.061426 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -339.385011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.385011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385011 (E_RNA) where: Base-Base interactions energy: -202.740 where: short stacking energy: -94.362 Base-Backbone interact. energy: 0.986 local terms energy: -137.631158 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -313.839499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839499 (E_RNA) where: Base-Base interactions energy: -195.987 where: short stacking energy: -84.117 Base-Backbone interact. energy: -1.157 local terms energy: -116.694860 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -174.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.460442 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -53.935 Base-Backbone interact. energy: 0.159 local terms energy: -105.894592 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -611.142882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142882 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -195.371 Base-Backbone interact. energy: -1.375 local terms energy: -204.732785 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.366315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366315 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.662 local terms energy: -182.962237 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -572.102200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102200 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.610 local terms energy: -168.047252 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -544.810992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810992 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -169.250 Base-Backbone interact. energy: 0.674 local terms energy: -177.410304 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.094 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -490.908594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.908594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908594 (E_RNA) where: Base-Base interactions energy: -315.186 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.906 local terms energy: -174.816372 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -441.795001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.795001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.795001 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -129.126 Base-Backbone interact. energy: -1.619 local terms energy: -160.853286 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -351.947032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.947032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947032 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.799 local terms energy: -133.651649 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -19.922 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: 200 Temperature: 1.250000 Total energy: -324.376270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376270 (E_RNA) where: Base-Base interactions energy: -174.999 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.450 local terms energy: -148.927380 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -340.909519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909519 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -96.458 Base-Backbone interact. energy: 0.821 local terms energy: -139.378315 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -25.778 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -183.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.323783 (E_RNA) where: Base-Base interactions energy: -82.244 where: short stacking energy: -47.070 Base-Backbone interact. energy: -1.471 local terms energy: -99.609331 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.112683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112683 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -178.448 Base-Backbone interact. energy: -1.849 local terms energy: -196.546346 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -48.568 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -585.581086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581086 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -171.643 Base-Backbone interact. energy: -1.615 local terms energy: -184.852116 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.682409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682409 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.874 local terms energy: -183.702922 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -48.057 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -500.023661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023661 (E_RNA) where: Base-Base interactions energy: -323.105 where: short stacking energy: -146.038 Base-Backbone interact. energy: -1.221 local terms energy: -175.698479 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -510.599897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599897 (E_RNA) where: Base-Base interactions energy: -342.855 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.512 local terms energy: -167.233650 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -439.392356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.392356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.392356 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -134.298 Base-Backbone interact. energy: 1.804 local terms energy: -153.678265 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.058 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -329.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033463 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.865 local terms energy: -123.762032 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -362.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319524 (E_RNA) where: Base-Base interactions energy: -210.663 where: short stacking energy: -95.671 Base-Backbone interact. energy: 0.054 local terms energy: -151.710323 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -290.265545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.265545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.265545 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -74.592 Base-Backbone interact. energy: -0.832 local terms energy: -118.452515 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -247.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.882007 (E_RNA) where: Base-Base interactions energy: -123.385 where: short stacking energy: -59.632 Base-Backbone interact. energy: 1.227 local terms energy: -125.724736 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -11.697 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: 202 Temperature: 0.900000 Total energy: -594.654537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654537 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.542 local terms energy: -205.633667 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -584.159147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159147 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -182.288 Base-Backbone interact. energy: -1.108 local terms energy: -174.817659 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.539178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539178 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.331 local terms energy: -181.018110 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -480.684193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684193 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -143.019 Base-Backbone interact. energy: 0.897 local terms energy: -164.356070 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -34.227 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -510.928710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928710 (E_RNA) where: Base-Base interactions energy: -345.593 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.131 local terms energy: -165.205089 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -436.061511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.061511 (E_RNA) where: Base-Base interactions energy: -273.701 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.984 local terms energy: -161.376514 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -378.142909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142909 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.650 local terms energy: -130.447342 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -29.810 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -305.044819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.044819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.044819 (E_RNA) where: Base-Base interactions energy: -182.059 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.681 local terms energy: -122.304363 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -297.084738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084738 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -92.318 Base-Backbone interact. energy: 0.485 local terms energy: -120.786270 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -240.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.875136 (E_RNA) where: Base-Base interactions energy: -115.983 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.545 local terms energy: -124.346406 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -627.345961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.345961 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.589 local terms energy: -209.087092 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.110876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.110876 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -181.347 Base-Backbone interact. energy: -0.540 local terms energy: -190.829949 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -558.186340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186340 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -186.948 Base-Backbone interact. energy: -0.768 local terms energy: -163.945690 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -537.584818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.584818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584818 (E_RNA) where: Base-Base interactions energy: -349.069 where: short stacking energy: -154.736 Base-Backbone interact. energy: 0.201 local terms energy: -188.717002 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.458 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -463.287234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.287234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.287234 (E_RNA) where: Base-Base interactions energy: -308.143 where: short stacking energy: -136.964 Base-Backbone interact. energy: -1.568 local terms energy: -153.576711 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -455.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463721 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.656 local terms energy: -174.264461 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -380.252566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.252566 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -101.302 Base-Backbone interact. energy: 1.111 local terms energy: -150.843597 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -279.449859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.449859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449859 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -76.650 Base-Backbone interact. energy: 0.789 local terms energy: -126.014975 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -10.328 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -283.556068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.556068 (E_RNA) where: Base-Base interactions energy: -158.271 where: short stacking energy: -80.531 Base-Backbone interact. energy: 3.180 local terms energy: -128.465157 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -169.331920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.331920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.331920 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.615 local terms energy: -104.757799 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.795 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -615.093911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093911 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -182.191 Base-Backbone interact. energy: -1.766 local terms energy: -189.015926 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.168611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.168611 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.921 local terms energy: -195.190272 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -54.843 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -556.192505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192505 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -171.260 Base-Backbone interact. energy: 0.266 local terms energy: -185.971816 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -535.516405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.516405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516405 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.451 local terms energy: -166.762212 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -456.219308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.219308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.219308 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -129.414 Base-Backbone interact. energy: 0.961 local terms energy: -151.499891 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -474.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.318492 (E_RNA) where: Base-Base interactions energy: -328.211 where: short stacking energy: -148.364 Base-Backbone interact. energy: 2.690 local terms energy: -148.797629 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -382.738108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.738108 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.900 local terms energy: -132.160559 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -20.623 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -262.069166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.069166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.069166 (E_RNA) where: Base-Base interactions energy: -139.817 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.523 local terms energy: -121.728769 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -6.620 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -346.330786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.330786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.330786 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.638 local terms energy: -137.985963 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -174.797677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.797677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.797677 (E_RNA) where: Base-Base interactions energy: -57.781 where: short stacking energy: -54.550 Base-Backbone interact. energy: -1.059 local terms energy: -115.958133 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -13.812 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -619.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483776 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -191.313 Base-Backbone interact. energy: -0.634 local terms energy: -192.688084 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -576.813711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813711 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -172.513 Base-Backbone interact. energy: -1.741 local terms energy: -194.010562 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -566.951287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951287 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -162.833 Base-Backbone interact. energy: 0.519 local terms energy: -174.056504 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -552.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256562 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -169.073 Base-Backbone interact. energy: -1.596 local terms energy: -180.816257 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -47.265 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -455.034785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.034785 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -137.723 Base-Backbone interact. energy: 0.794 local terms energy: -162.107277 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -469.323543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.323543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.323543 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.002 local terms energy: -153.210597 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -381.158649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158649 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.448 local terms energy: -158.326357 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -380.566203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.566203 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.716 local terms energy: -153.655132 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -263.362814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.362814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.362814 (E_RNA) where: Base-Base interactions energy: -151.545 where: short stacking energy: -63.889 Base-Backbone interact. energy: 3.259 local terms energy: -115.077099 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -191.632186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.632186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.632186 (E_RNA) where: Base-Base interactions energy: -85.078 where: short stacking energy: -70.489 Base-Backbone interact. energy: 0.517 local terms energy: -107.070418 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -617.974488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.974488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974488 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -187.017 Base-Backbone interact. energy: -0.750 local terms energy: -185.807065 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -567.729527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729527 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.361 local terms energy: -194.980082 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -555.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005161 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -162.869 Base-Backbone interact. energy: -1.355 local terms energy: -169.889039 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -548.341055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341055 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -166.827 Base-Backbone interact. energy: 0.675 local terms energy: -181.801121 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -52.968 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -475.465475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.465475 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.155 local terms energy: -174.164092 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -467.839552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.839552 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -135.615 Base-Backbone interact. energy: 0.137 local terms energy: -153.934227 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -352.170351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.170351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170351 (E_RNA) where: Base-Base interactions energy: -206.517 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.460 local terms energy: -145.193697 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -27.003 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -370.178200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.178200 (E_RNA) where: Base-Base interactions energy: -225.213 where: short stacking energy: -110.083 Base-Backbone interact. energy: -1.541 local terms energy: -143.423916 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -245.011345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.011345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.011345 (E_RNA) where: Base-Base interactions energy: -131.779 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.356 local terms energy: -112.876184 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -174.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379368 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -50.919 Base-Backbone interact. energy: 2.264 local terms energy: -117.114347 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -625.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.521189 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -186.618 Base-Backbone interact. energy: -1.035 local terms energy: -190.751964 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -577.513509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513509 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -180.677 Base-Backbone interact. energy: -2.080 local terms energy: -195.242720 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.962 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: 207 Temperature: 1.000000 Total energy: -589.785999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785999 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -174.215 Base-Backbone interact. energy: -1.371 local terms energy: -188.494719 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -538.298123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298123 (E_RNA) where: Base-Base interactions energy: -347.816 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.534 local terms energy: -189.947526 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -455.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.566860 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -139.082 Base-Backbone interact. energy: -1.055 local terms energy: -171.292376 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -463.390090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.390090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390090 (E_RNA) where: Base-Base interactions energy: -303.470 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.574 local terms energy: -159.345807 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -372.185412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.185412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185412 (E_RNA) where: Base-Base interactions energy: -226.056 where: short stacking energy: -119.027 Base-Backbone interact. energy: 0.037 local terms energy: -146.166132 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -362.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.520233 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.196 local terms energy: -138.947553 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -253.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.217415 (E_RNA) where: Base-Base interactions energy: -145.378 where: short stacking energy: -89.345 Base-Backbone interact. energy: -0.140 local terms energy: -107.699473 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -171.966009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.966009 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -45.886 Base-Backbone interact. energy: -1.040 local terms energy: -110.524023 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: 4.626 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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -639.484917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.484917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.484917 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -193.645 Base-Backbone interact. energy: -0.343 local terms energy: -206.729576 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -582.122367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122367 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -188.733 Base-Backbone interact. energy: 0.983 local terms energy: -190.626283 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -52.120 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.800873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800873 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -156.862 Base-Backbone interact. energy: 2.770 local terms energy: -188.825647 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -42.450 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -526.047241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047241 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.113 local terms energy: -163.323153 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -488.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.244855 (E_RNA) where: Base-Base interactions energy: -322.592 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.191 local terms energy: -165.461402 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.765 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -452.939539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939539 (E_RNA) where: Base-Base interactions energy: -283.979 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.979 local terms energy: -167.981505 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.115 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -355.408284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.408284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408284 (E_RNA) where: Base-Base interactions energy: -204.892 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.855 local terms energy: -149.661963 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -354.488625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.488625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.488625 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.410 local terms energy: -148.277671 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -248.291882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.291882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.291882 (E_RNA) where: Base-Base interactions energy: -137.274 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.431 local terms energy: -110.587006 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -174.117932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.117932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.117932 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -44.647 Base-Backbone interact. energy: 2.230 local terms energy: -103.302542 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -632.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.666400 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -203.264 Base-Backbone interact. energy: -0.016 local terms energy: -192.857980 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -58.333 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -583.423636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423636 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -175.334 Base-Backbone interact. energy: -1.070 local terms energy: -189.229786 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -562.129944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129944 (E_RNA) where: Base-Base interactions energy: -387.003 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.124 local terms energy: -175.003449 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -551.290596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.290596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290596 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -172.621 Base-Backbone interact. energy: 1.316 local terms energy: -176.450584 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -489.182509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.182509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182509 (E_RNA) where: Base-Base interactions energy: -324.433 where: short stacking energy: -151.552 Base-Backbone interact. energy: 0.309 local terms energy: -165.058365 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -39.863 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -450.907985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907985 (E_RNA) where: Base-Base interactions energy: -293.095 where: short stacking energy: -135.535 Base-Backbone interact. energy: 0.332 local terms energy: -158.145255 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -392.735219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.735219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735219 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -120.528 Base-Backbone interact. energy: 0.596 local terms energy: -153.287650 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -412.580842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.580842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.580842 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -119.170 Base-Backbone interact. energy: -1.351 local terms energy: -147.243462 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -243.508520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.508520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.508520 (E_RNA) where: Base-Base interactions energy: -120.454 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.555 local terms energy: -122.498924 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -172.017383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.017383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.017383 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -57.289 Base-Backbone interact. energy: 0.597 local terms energy: -114.496875 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -634.597801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.597801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.597801 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -190.665 Base-Backbone interact. energy: -0.606 local terms energy: -203.213483 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -55.249 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -565.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464302 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.764 local terms energy: -181.857859 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -567.568544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568544 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -153.642 Base-Backbone interact. energy: -1.332 local terms energy: -192.752060 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -539.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337797 (E_RNA) where: Base-Base interactions energy: -349.902 where: short stacking energy: -146.550 Base-Backbone interact. energy: -1.551 local terms energy: -187.884967 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -485.451804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.451804 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.280 local terms energy: -155.017405 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -431.668758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.668758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.668758 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.235 local terms energy: -159.472021 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -414.267928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.267928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267928 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.202 local terms energy: -145.385790 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -25.978 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -404.277922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.277922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.277922 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.163 local terms energy: -155.229749 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -36.747 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -274.813122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813122 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -80.509 Base-Backbone interact. energy: 2.011 local terms energy: -95.430295 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -176.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.209624 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -54.542 Base-Backbone interact. energy: -1.033 local terms energy: -116.721448 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -620.435917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.435917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.435917 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -190.710 Base-Backbone interact. energy: -1.474 local terms energy: -190.580640 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -53.336 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: 211 Temperature: 0.950000 Total energy: -583.812675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812675 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.682 local terms energy: -188.895216 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.986413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986413 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.018 local terms energy: -186.625117 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -539.865827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865827 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.173 local terms energy: -170.733128 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -498.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910879 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.309 local terms energy: -165.088496 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -442.570202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.570202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.570202 (E_RNA) where: Base-Base interactions energy: -272.780 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.288 local terms energy: -169.502095 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -39.976 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -401.513074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.513074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513074 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -127.689 Base-Backbone interact. energy: 1.896 local terms energy: -131.720620 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -447.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.886310 (E_RNA) where: Base-Base interactions energy: -290.151 where: short stacking energy: -114.493 Base-Backbone interact. energy: -2.498 local terms energy: -155.237220 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -260.458056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.458056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.458056 (E_RNA) where: Base-Base interactions energy: -146.386 where: short stacking energy: -79.883 Base-Backbone interact. energy: 0.633 local terms energy: -114.705382 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -186.259050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.259050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.259050 (E_RNA) where: Base-Base interactions energy: -71.697 where: short stacking energy: -57.523 Base-Backbone interact. energy: -1.077 local terms energy: -113.484800 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -2.920 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.443898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443898 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.613 local terms energy: -193.145405 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -580.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716204 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -181.446 Base-Backbone interact. energy: -2.106 local terms energy: -204.816701 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -581.265702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265702 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.269 local terms energy: -188.001538 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -558.944048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.944048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944048 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.551 local terms energy: -183.506835 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.978 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: 212 Temperature: 1.100000 Total energy: -492.007404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007404 (E_RNA) where: Base-Base interactions energy: -325.052 where: short stacking energy: -151.613 Base-Backbone interact. energy: -1.149 local terms energy: -165.806679 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -459.556476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556476 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.242 local terms energy: -166.788691 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -20.212 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -471.907768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.907768 (E_RNA) where: Base-Base interactions energy: -306.097 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.227 local terms energy: -166.038142 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -377.698054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.698054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.698054 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -109.014 Base-Backbone interact. energy: 1.730 local terms energy: -122.428193 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.420 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -253.981439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.981439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.981439 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -65.700 Base-Backbone interact. energy: -1.406 local terms energy: -118.549792 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -162.829161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.829161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.829161 (E_RNA) where: Base-Base interactions energy: -75.714 where: short stacking energy: -60.104 Base-Backbone interact. energy: 1.650 local terms energy: -88.764554 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -623.079535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.079535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.079535 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -185.260 Base-Backbone interact. energy: 0.159 local terms energy: -195.591624 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -56.676 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -574.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521830 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -189.083 Base-Backbone interact. energy: -0.656 local terms energy: -195.392927 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -561.782713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782713 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.168 local terms energy: -198.903870 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -54.259 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -557.373375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373375 (E_RNA) where: Base-Base interactions energy: -372.728 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.718 local terms energy: -183.927212 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -46.063 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -498.557385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557385 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.380 local terms energy: -180.671164 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.805585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805585 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.380 local terms energy: -169.919252 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.454 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -452.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.670172 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.141 local terms energy: -169.413290 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -408.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.013033 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.496 local terms energy: -156.402217 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -251.973506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.973506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.973506 (E_RNA) where: Base-Base interactions energy: -127.105 where: short stacking energy: -69.041 Base-Backbone interact. energy: 0.284 local terms energy: -125.153133 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -181.292885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.292885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.292885 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -68.085 Base-Backbone interact. energy: 2.238 local terms energy: -107.410993 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -604.316025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316025 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.374 local terms energy: -190.721636 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -571.197623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197623 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.469 local terms energy: -193.253396 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -560.462446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.462446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462446 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.172 local terms energy: -191.420358 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -539.964732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964732 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.303 local terms energy: -180.480315 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -522.899719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899719 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.974 local terms energy: -172.624239 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -38.507 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -472.026531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.026531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.026531 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -122.279 Base-Backbone interact. energy: 1.423 local terms energy: -167.093672 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -475.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452745 (E_RNA) where: Base-Base interactions energy: -315.678 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.314 local terms energy: -159.460699 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.372 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -402.728251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.728251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.728251 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -125.342 Base-Backbone interact. energy: -1.043 local terms energy: -153.612603 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -251.344153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.344153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.344153 (E_RNA) where: Base-Base interactions energy: -126.979 where: short stacking energy: -55.757 Base-Backbone interact. energy: 0.080 local terms energy: -124.445082 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -171.026978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.026978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.026978 (E_RNA) where: Base-Base interactions energy: -77.893 where: short stacking energy: -52.732 Base-Backbone interact. energy: 6.623 local terms energy: -99.756755 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -623.584950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.584950 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -180.290 Base-Backbone interact. energy: -1.099 local terms energy: -195.175178 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -592.265705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265705 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.111 local terms energy: -188.571951 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -569.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508367 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.386 local terms energy: -190.215010 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.782 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -545.059754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059754 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.079 local terms energy: -174.618659 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.045 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -517.622952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622952 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -150.362 Base-Backbone interact. energy: 0.975 local terms energy: -173.564737 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.938 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -497.206531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.206531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206531 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.426 local terms energy: -163.883489 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -486.238257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.238257 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.099 local terms energy: -159.793852 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -392.185345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185345 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -116.732 Base-Backbone interact. energy: 0.025 local terms energy: -141.696510 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -23.999 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -266.382917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.382917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.382917 (E_RNA) where: Base-Base interactions energy: -142.880 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.514 local terms energy: -122.988222 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -167.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.256848 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.600 local terms energy: -107.708930 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -640.091694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.091694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091694 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -194.497 Base-Backbone interact. energy: -0.536 local terms energy: -201.953733 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -591.675111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675111 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -188.133 Base-Backbone interact. energy: -1.161 local terms energy: -199.817041 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -567.261973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261973 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.872 local terms energy: -198.442058 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -546.622920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622920 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.134 local terms energy: -169.745481 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -497.120067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120067 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -151.487 Base-Backbone interact. energy: 0.509 local terms energy: -175.497026 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.281 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: 216 Temperature: 1.150000 Total energy: -496.559479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.559479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559479 (E_RNA) where: Base-Base interactions energy: -343.934 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.527 local terms energy: -152.098886 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -42.561 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -469.874555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.874555 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -135.095 Base-Backbone interact. energy: 1.308 local terms energy: -178.563896 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -360.602454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.602454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.602454 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -94.627 Base-Backbone interact. energy: -1.381 local terms energy: -140.802633 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -244.321354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.321354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321354 (E_RNA) where: Base-Base interactions energy: -133.274 where: short stacking energy: -72.286 Base-Backbone interact. energy: -1.629 local terms energy: -109.418451 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.861 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -163.997903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.997903 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.782 local terms energy: -110.460815 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: 5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -629.298737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.298737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298737 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.604 local terms energy: -192.223580 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -580.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591621 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.582 local terms energy: -200.908514 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -564.239679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239679 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.034 local terms energy: -185.610963 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -54.735 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -549.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181979 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.634 local terms energy: -191.371359 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -505.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755497 (E_RNA) where: Base-Base interactions energy: -335.959 where: short stacking energy: -150.227 Base-Backbone interact. energy: 0.241 local terms energy: -170.036956 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -520.729504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729504 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.096 local terms energy: -164.921535 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -436.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.199320 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -128.176 Base-Backbone interact. energy: 1.529 local terms energy: -153.006176 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -352.825019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.825019 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.093 local terms energy: -135.653819 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -243.077709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.077709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.077709 (E_RNA) where: Base-Base interactions energy: -133.721 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.980 local terms energy: -108.377033 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -182.355498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.355498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.355498 (E_RNA) where: Base-Base interactions energy: -68.416 where: short stacking energy: -64.953 Base-Backbone interact. energy: 0.289 local terms energy: -114.228776 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.108 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -634.980581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.980581 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -188.796 Base-Backbone interact. energy: -0.864 local terms energy: -195.976742 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -56.642 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -579.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614212 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.793 local terms energy: -182.617536 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.705 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: 218 Temperature: 1.000000 Total energy: -560.635204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635204 (E_RNA) where: Base-Base interactions energy: -363.739 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.582 local terms energy: -196.314647 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -53.328 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -536.267572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267572 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.252 local terms energy: -171.455719 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -549.811124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811124 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -156.235 Base-Backbone interact. energy: 0.129 local terms energy: -182.118885 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -507.435730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.435730 (E_RNA) where: Base-Base interactions energy: -323.981 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.589 local terms energy: -182.866202 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -466.450097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.450097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450097 (E_RNA) where: Base-Base interactions energy: -311.365 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.939 local terms energy: -154.146017 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -324.736698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.736698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.736698 (E_RNA) where: Base-Base interactions energy: -181.622 where: short stacking energy: -87.316 Base-Backbone interact. energy: -0.356 local terms energy: -142.758852 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -221.924546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.924546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.924546 (E_RNA) where: Base-Base interactions energy: -99.816 where: short stacking energy: -69.580 Base-Backbone interact. energy: 0.414 local terms energy: -122.522479 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -0.181 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: 218 Temperature: 1.350000 Total energy: -166.660458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.660458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.660458 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -46.572 Base-Backbone interact. energy: -0.847 local terms energy: -110.334358 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -630.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.767146 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -194.775 Base-Backbone interact. energy: 0.279 local terms energy: -194.234777 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -576.298081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298081 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.311 local terms energy: -188.841822 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -559.758514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758514 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -171.593 Base-Backbone interact. energy: -1.582 local terms energy: -181.096885 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -555.012869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012869 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.376 local terms energy: -176.100343 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -565.834089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834089 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.601 local terms energy: -183.987130 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -477.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719519 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -143.517 Base-Backbone interact. energy: -1.531 local terms energy: -174.385974 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -467.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.991994 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.140 local terms energy: -157.073667 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.435 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -194.682154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.682154 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -65.850 Base-Backbone interact. energy: 0.835 local terms energy: -126.518842 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.725 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -246.167050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.167050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.167050 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -73.445 Base-Backbone interact. energy: 2.218 local terms energy: -119.095001 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -5.447 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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -155.455910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.455910 (E_RNA) where: Base-Base interactions energy: -40.677 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.832 local terms energy: -113.947395 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: 11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -634.436030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.436030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.436030 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -192.394 Base-Backbone interact. energy: -0.515 local terms energy: -200.621336 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -53.520 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: 220 Temperature: 0.950000 Total energy: -582.687598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687598 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.993 local terms energy: -192.671565 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.082 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -581.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949968 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.957 local terms energy: -185.311414 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -545.664505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.664505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664505 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.443 local terms energy: -173.290589 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -496.110300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.110300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110300 (E_RNA) where: Base-Base interactions energy: -334.416 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.732 local terms energy: -160.962628 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -533.087883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087883 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -166.382 Base-Backbone interact. energy: 1.279 local terms energy: -169.192412 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -474.685627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.685627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.685627 (E_RNA) where: Base-Base interactions energy: -297.333 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.120 local terms energy: -177.232391 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -28.542 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -212.859691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.859691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.859691 (E_RNA) where: Base-Base interactions energy: -86.275 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.733 local terms energy: -125.851598 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -3.066 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -225.962472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.962472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.962472 (E_RNA) where: Base-Base interactions energy: -113.550 where: short stacking energy: -66.873 Base-Backbone interact. energy: -0.478 local terms energy: -111.934678 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: 2.375 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -184.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027575 (E_RNA) where: Base-Base interactions energy: -56.831 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.179 local terms energy: -127.017622 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -625.064394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.064394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.064394 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -188.450 Base-Backbone interact. energy: -1.314 local terms energy: -188.873369 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -574.444463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444463 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.040 local terms energy: -191.798226 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -50.070 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -567.647371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647371 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -157.293 Base-Backbone interact. energy: -1.381 local terms energy: -183.958438 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -546.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317188 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.783 local terms energy: -184.886323 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -24.163 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: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -486.783646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.783646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783646 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -134.618 Base-Backbone interact. energy: -1.088 local terms energy: -162.851509 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -557.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077935 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -158.118 Base-Backbone interact. energy: 1.656 local terms energy: -170.815302 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -458.144850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144850 (E_RNA) where: Base-Base interactions energy: -305.939 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.223 local terms energy: -151.982853 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -246.879117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879117 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -78.660 Base-Backbone interact. energy: 1.656 local terms energy: -135.508308 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -177.108401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.108401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.108401 (E_RNA) where: Base-Base interactions energy: -72.999 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.451 local terms energy: -103.658724 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -184.581416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.581416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.581416 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.698 local terms energy: -115.829246 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -630.807025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.807025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.807025 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -192.153 Base-Backbone interact. energy: -1.125 local terms energy: -209.571613 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.605405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.605405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605405 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.943 local terms energy: -187.939580 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -48.422 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -565.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750388 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -157.207 Base-Backbone interact. energy: -1.176 local terms energy: -187.847100 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -567.819639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819639 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -167.313 Base-Backbone interact. energy: 0.050 local terms energy: -174.792122 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -45.132 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -574.148029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148029 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.146 local terms energy: -187.425256 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -50.661 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -494.540805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.540805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.540805 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -138.850 Base-Backbone interact. energy: -1.405 local terms energy: -181.738182 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -28.649 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -465.449180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.449180 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -147.815 Base-Backbone interact. energy: 0.202 local terms energy: -169.552358 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -266.435092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.435092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.435092 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -91.246 Base-Backbone interact. energy: 0.053 local terms energy: -104.547597 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -4.582 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -177.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.689527 (E_RNA) where: Base-Base interactions energy: -66.319 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.593 local terms energy: -110.776803 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -20.465 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) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -170.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.444502 (E_RNA) where: Base-Base interactions energy: -63.743 where: short stacking energy: -59.957 Base-Backbone interact. energy: 1.023 local terms energy: -107.725343 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: 3.616 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -645.595354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.595354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.595354 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -193.226 Base-Backbone interact. energy: -0.574 local terms energy: -209.098757 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -582.938150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938150 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.572 local terms energy: -188.050715 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -573.034929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034929 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.004 local terms energy: -187.784027 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -572.678881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678881 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.118 local terms energy: -191.496849 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -49.840 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -529.934057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.934057 (E_RNA) where: Base-Base interactions energy: -336.708 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.546 local terms energy: -192.680446 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -520.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520402 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -157.121 Base-Backbone interact. energy: 1.233 local terms energy: -184.359434 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -463.731536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.731536 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.726 local terms energy: -151.492000 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.958 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -294.174476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.174476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.174476 (E_RNA) where: Base-Base interactions energy: -186.188 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.135 local terms energy: -107.851821 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -203.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.148153 (E_RNA) where: Base-Base interactions energy: -79.203 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.354 local terms energy: -123.591351 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -166.600849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.600849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.600849 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -30.236 Base-Backbone interact. energy: 0.578 local terms energy: -125.501835 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -632.811442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.811442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.811442 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -189.898 Base-Backbone interact. energy: -1.675 local terms energy: -210.686919 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -587.628799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628799 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -174.036 Base-Backbone interact. energy: 0.505 local terms energy: -194.304967 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -50.951 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -587.610784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610784 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.087 local terms energy: -199.439526 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -559.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201665 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.490 local terms energy: -185.513320 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -45.219 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -506.876037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876037 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -159.716 Base-Backbone interact. energy: -1.067 local terms energy: -180.023560 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.374 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -521.137133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.137133 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.011 local terms energy: -177.310865 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -457.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824300 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -128.644 Base-Backbone interact. energy: 0.316 local terms energy: -154.173279 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -34.695 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: 224 Temperature: 1.250000 Total energy: -310.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460655 (E_RNA) where: Base-Base interactions energy: -178.885 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.598 local terms energy: -130.977744 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -213.446368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.446368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.446368 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.642 local terms energy: -113.621529 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -175.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.254774 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -64.151 Base-Backbone interact. energy: 3.217 local terms energy: -109.714502 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -639.920689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.920689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.920689 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -190.326 Base-Backbone interact. energy: 0.638 local terms energy: -212.796538 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -54.837 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -600.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866962 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -180.613 Base-Backbone interact. energy: 0.340 local terms energy: -190.348253 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -574.203273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203273 (E_RNA) where: Base-Base interactions energy: -389.331 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.194 local terms energy: -184.678674 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -536.203144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203144 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.799 local terms energy: -172.850067 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -523.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.391178 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -145.156 Base-Backbone interact. energy: -1.607 local terms energy: -163.041466 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -524.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772724 (E_RNA) where: Base-Base interactions energy: -343.834 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.051 local terms energy: -180.887559 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -52.496 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: 225 Temperature: 1.200000 Total energy: -450.003002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.003002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.003002 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -132.385 Base-Backbone interact. energy: 1.201 local terms energy: -148.000736 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -305.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.256130 (E_RNA) where: Base-Base interactions energy: -189.587 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.498 local terms energy: -115.171525 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -16.580 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -253.276269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.276269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276269 (E_RNA) where: Base-Base interactions energy: -128.119 where: short stacking energy: -68.061 Base-Backbone interact. energy: 1.247 local terms energy: -126.403870 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -10.579 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -178.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.363721 (E_RNA) where: Base-Base interactions energy: -65.582 where: short stacking energy: -56.601 Base-Backbone interact. energy: -0.092 local terms energy: -112.689421 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -624.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.089638 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -182.811 Base-Backbone interact. energy: -0.939 local terms energy: -205.583376 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -629.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.591784 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -192.981 Base-Backbone interact. energy: 0.258 local terms energy: -203.809252 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -564.897388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897388 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -162.454 Base-Backbone interact. energy: 1.083 local terms energy: -192.361788 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -555.715669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715669 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -165.517 Base-Backbone interact. energy: 0.379 local terms energy: -186.104629 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -525.795192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.795192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795192 (E_RNA) where: Base-Base interactions energy: -343.546 where: short stacking energy: -158.817 Base-Backbone interact. energy: 0.215 local terms energy: -182.463670 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -27.719 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -494.145082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145082 (E_RNA) where: Base-Base interactions energy: -322.796 where: short stacking energy: -146.982 Base-Backbone interact. energy: -1.408 local terms energy: -169.941181 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -39.717 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -459.727298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.727298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.727298 (E_RNA) where: Base-Base interactions energy: -305.221 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.811 local terms energy: -153.695039 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -318.727274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.727274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.727274 (E_RNA) where: Base-Base interactions energy: -190.846 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.101 local terms energy: -127.780010 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -15.540 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -247.212353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.212353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.212353 (E_RNA) where: Base-Base interactions energy: -133.623 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.316 local terms energy: -113.274242 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -168.703539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.703539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.703539 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.814 local terms energy: -104.086307 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: 6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -625.857113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.857113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857113 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -194.415 Base-Backbone interact. energy: -0.754 local terms energy: -204.749803 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -618.210406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210406 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.931 local terms energy: -206.140391 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -569.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213403 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.759 local terms energy: -185.961445 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.393 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -540.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052603 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -165.414 Base-Backbone interact. energy: 1.255 local terms energy: -186.037992 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -530.756323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756323 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.996 local terms energy: -172.274552 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -22.103 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: 227 Temperature: 1.150000 Total energy: -512.915546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.915546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915546 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -155.852 Base-Backbone interact. energy: 0.922 local terms energy: -177.147769 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -464.673790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.673790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673790 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -128.412 Base-Backbone interact. energy: -1.339 local terms energy: -151.644675 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.891 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: 227 Temperature: 1.250000 Total energy: -336.353048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.353048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.353048 (E_RNA) where: Base-Base interactions energy: -213.677 where: short stacking energy: -106.981 Base-Backbone interact. energy: 0.435 local terms energy: -123.110380 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -15.365 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -227.770233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.770233 (E_RNA) where: Base-Base interactions energy: -112.361 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.901 local terms energy: -114.508261 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -167.392728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.392728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.392728 (E_RNA) where: Base-Base interactions energy: -55.965 where: short stacking energy: -43.078 Base-Backbone interact. energy: -0.468 local terms energy: -110.960326 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -640.888985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.888985 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -206.495 Base-Backbone interact. energy: -0.054 local terms energy: -207.269733 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -625.708750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.708750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.708750 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.251 local terms energy: -211.298579 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -551.289493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289493 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -169.432 Base-Backbone interact. energy: 2.915 local terms energy: -172.367937 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -36.942 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -536.919296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919296 (E_RNA) where: Base-Base interactions energy: -351.621 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.323 local terms energy: -184.975504 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -520.402089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.402089 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -140.851 Base-Backbone interact. energy: -1.660 local terms energy: -172.701281 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.671 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -498.737184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737184 (E_RNA) where: Base-Base interactions energy: -334.272 where: short stacking energy: -150.326 Base-Backbone interact. energy: -2.129 local terms energy: -162.336362 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -344.839145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.839145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.839145 (E_RNA) where: Base-Base interactions energy: -205.489 where: short stacking energy: -96.246 Base-Backbone interact. energy: 0.445 local terms energy: -139.795186 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -457.782601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.782601 (E_RNA) where: Base-Base interactions energy: -304.198 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.583 local terms energy: -153.001880 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -31.619 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -239.244747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.244747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.244747 (E_RNA) where: Base-Base interactions energy: -121.326 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.212 local terms energy: -117.707365 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -173.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535959 (E_RNA) where: Base-Base interactions energy: -52.759 where: short stacking energy: -50.372 Base-Backbone interact. energy: -1.538 local terms energy: -119.239285 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -643.874917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.874917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874917 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -196.935 Base-Backbone interact. energy: -1.785 local terms energy: -200.947096 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -606.948211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948211 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.299 local terms energy: -205.598561 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -550.977143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977143 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -166.671 Base-Backbone interact. energy: 0.184 local terms energy: -185.372357 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -531.278475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278475 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -166.164 Base-Backbone interact. energy: 0.515 local terms energy: -181.076292 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -517.468238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468238 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.078 local terms energy: -162.357804 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -453.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.657054 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.454 local terms energy: -162.171784 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.602 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -337.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.223031 (E_RNA) where: Base-Base interactions energy: -197.294 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.076 local terms energy: -139.852892 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -451.965637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.965637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.965637 (E_RNA) where: Base-Base interactions energy: -296.844 where: short stacking energy: -120.065 Base-Backbone interact. energy: 0.288 local terms energy: -155.409543 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -237.894675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.894675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894675 (E_RNA) where: Base-Base interactions energy: -107.630 where: short stacking energy: -60.771 Base-Backbone interact. energy: 4.386 local terms energy: -134.650808 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -12.536 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -170.916159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.916159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.916159 (E_RNA) where: Base-Base interactions energy: -62.472 where: short stacking energy: -40.970 Base-Backbone interact. energy: 3.932 local terms energy: -112.376553 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -644.585115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.585115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585115 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.103 local terms energy: -206.210194 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -609.338871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.338871 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.616 local terms energy: -190.988920 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.543 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -554.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201366 (E_RNA) where: Base-Base interactions energy: -364.630 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.213 local terms energy: -189.357907 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -543.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612785 (E_RNA) where: Base-Base interactions energy: -367.675 where: short stacking energy: -161.629 Base-Backbone interact. energy: -1.280 local terms energy: -174.657793 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -42.117 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -544.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673872 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -156.822 Base-Backbone interact. energy: 0.112 local terms energy: -184.200605 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -41.163 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -475.715197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715197 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.283 local terms energy: -155.696340 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -459.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029854 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -141.333 Base-Backbone interact. energy: 0.647 local terms energy: -145.202492 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -300.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.953406 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.314 local terms energy: -118.147287 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -237.125835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.125835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125835 (E_RNA) where: Base-Base interactions energy: -123.223 where: short stacking energy: -73.518 Base-Backbone interact. energy: 0.238 local terms energy: -114.140424 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -166.620893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.620893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.620893 (E_RNA) where: Base-Base interactions energy: -54.011 where: short stacking energy: -44.245 Base-Backbone interact. energy: 2.209 local terms energy: -114.818364 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -632.985663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.985663 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.053 local terms energy: -201.179591 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -56.843 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -600.648543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.648543 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -181.717 Base-Backbone interact. energy: 0.057 local terms energy: -191.843173 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -577.385738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385738 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -182.213 Base-Backbone interact. energy: -0.017 local terms energy: -195.443994 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -54.935 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -544.423923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423923 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -164.138 Base-Backbone interact. energy: -1.427 local terms energy: -190.686224 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -45.168 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -532.237736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237736 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.483 local terms energy: -170.418586 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -40.205 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -453.921675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.921675 (E_RNA) where: Base-Base interactions energy: -297.545 where: short stacking energy: -127.063 Base-Backbone interact. energy: -1.669 local terms energy: -154.707614 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -468.742444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.742444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.742444 (E_RNA) where: Base-Base interactions energy: -314.520 where: short stacking energy: -139.040 Base-Backbone interact. energy: 1.242 local terms energy: -155.464486 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -284.547798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.547798 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -90.210 Base-Backbone interact. energy: 1.616 local terms energy: -139.557898 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -252.348947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.348947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.348947 (E_RNA) where: Base-Base interactions energy: -122.554 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.739 local terms energy: -129.056635 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -180.147097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.147097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.147097 (E_RNA) where: Base-Base interactions energy: -73.254 where: short stacking energy: -48.930 Base-Backbone interact. energy: -1.045 local terms energy: -105.848377 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: 4.662 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -614.532526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.532526 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.008 local terms energy: -192.654910 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -23.495 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -617.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757557 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -197.258 Base-Backbone interact. energy: -0.921 local terms energy: -197.771091 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -56.448 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -571.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247636 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.177 local terms energy: -196.171035 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -569.061802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061802 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.375 local terms energy: -186.514907 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -520.664578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664578 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -163.536 Base-Backbone interact. energy: 0.669 local terms energy: -163.620303 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -41.805 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -459.016073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016073 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.967 local terms energy: -156.461574 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -32.136 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -450.936615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.936615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.936615 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.707 local terms energy: -158.128226 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -289.189081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.189081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.189081 (E_RNA) where: Base-Base interactions energy: -166.708 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.774 local terms energy: -121.707260 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -283.585414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.585414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.585414 (E_RNA) where: Base-Base interactions energy: -174.123 where: short stacking energy: -83.276 Base-Backbone interact. energy: -1.012 local terms energy: -108.450217 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -181.609714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.609714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.609714 (E_RNA) where: Base-Base interactions energy: -79.201 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.947 local terms energy: -101.462366 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -633.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057012 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -183.345 Base-Backbone interact. energy: -1.098 local terms energy: -203.140379 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -640.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506391 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.530 local terms energy: -198.206101 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -569.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534745 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -196.041 Base-Backbone interact. energy: -0.083 local terms energy: -187.631684 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -563.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974332 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.740 local terms energy: -181.058069 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -530.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735322 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -165.025 Base-Backbone interact. energy: -2.302 local terms energy: -166.999878 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -471.521463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.521463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.521463 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.174 local terms energy: -160.568721 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -453.124775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.124775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.124775 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -129.833 Base-Backbone interact. energy: -1.490 local terms energy: -151.996533 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -33.831 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -266.834602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.834602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.834602 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.781 local terms energy: -105.548326 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 1.920 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -268.461694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461694 (E_RNA) where: Base-Base interactions energy: -147.519 where: short stacking energy: -69.621 Base-Backbone interact. energy: 4.607 local terms energy: -125.549941 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -175.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.462847 (E_RNA) where: Base-Base interactions energy: -59.171 where: short stacking energy: -55.719 Base-Backbone interact. energy: 1.838 local terms energy: -118.130321 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -635.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.486989 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -204.157 Base-Backbone interact. energy: -0.744 local terms energy: -203.581915 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -622.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.915691 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -205.579 Base-Backbone interact. energy: -0.132 local terms energy: -199.316851 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -62.862 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -582.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322944 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.717 local terms energy: -193.604140 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -50.327 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -547.334228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334228 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.379 local terms energy: -185.511603 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -541.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802399 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.113 local terms energy: -177.748790 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.064 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -464.799439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799439 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.559 local terms energy: -150.954972 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -494.296903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296903 (E_RNA) where: Base-Base interactions energy: -328.805 where: short stacking energy: -143.311 Base-Backbone interact. energy: -1.275 local terms energy: -164.217504 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -279.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.477134 (E_RNA) where: Base-Base interactions energy: -151.489 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.525 local terms energy: -127.463285 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -6.124 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -230.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.173261 (E_RNA) where: Base-Base interactions energy: -115.201 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.320 local terms energy: -114.652182 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -16.701 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -185.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.470143 (E_RNA) where: Base-Base interactions energy: -79.114 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.374 local terms energy: -105.982220 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -637.908769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.908769 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -193.683 Base-Backbone interact. energy: -0.180 local terms energy: -205.756117 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -630.798244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.798244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.798244 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -190.662 Base-Backbone interact. energy: 0.557 local terms energy: -212.010650 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -564.039918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039918 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.161 local terms energy: -195.589571 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -538.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931254 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.326 local terms energy: -169.637808 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -517.083907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083907 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.533 local terms energy: -170.164657 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -479.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323169 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.688 local terms energy: -156.815383 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -38.826 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -434.191446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.191446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.191446 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -130.516 Base-Backbone interact. energy: -3.996 local terms energy: -136.588059 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -285.873600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.873600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.873600 (E_RNA) where: Base-Base interactions energy: -150.661 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.623 local terms energy: -134.589317 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -248.719257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.719257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719257 (E_RNA) where: Base-Base interactions energy: -135.974 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.671 local terms energy: -112.074079 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -185.249604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.249604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.249604 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -43.214 Base-Backbone interact. energy: 0.568 local terms energy: -113.556747 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -0.311 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -628.344056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.344056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.344056 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -191.963 Base-Backbone interact. energy: -1.761 local terms energy: -200.978517 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -613.052969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.052969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.052969 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -190.621 Base-Backbone interact. energy: 0.508 local terms energy: -191.910199 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -569.280094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280094 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.640 local terms energy: -186.362076 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -537.691442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.691442 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.082 local terms energy: -169.965570 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -546.942188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942188 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -163.875 Base-Backbone interact. energy: -1.589 local terms energy: -164.851391 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -516.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.116567 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.403 local terms energy: -165.443069 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -419.605325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.605325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.605325 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -123.072 Base-Backbone interact. energy: 1.855 local terms energy: -157.941738 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -300.102390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.102390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.102390 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -101.957 Base-Backbone interact. energy: 1.541 local terms energy: -130.932766 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -15.874 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -231.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.993409 (E_RNA) where: Base-Base interactions energy: -120.138 where: short stacking energy: -65.517 Base-Backbone interact. energy: -0.088 local terms energy: -111.767613 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -161.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.540701 (E_RNA) where: Base-Base interactions energy: -59.763 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.692 local terms energy: -101.085306 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 1.882 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -643.754817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.754817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.754817 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -205.012 Base-Backbone interact. energy: 1.573 local terms energy: -200.322861 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -53.273 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -624.111011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.111011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111011 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -186.373 Base-Backbone interact. energy: -1.315 local terms energy: -212.899347 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -584.571543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571543 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -184.175 Base-Backbone interact. energy: 0.343 local terms energy: -195.107821 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.914322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914322 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -176.987 Base-Backbone interact. energy: 0.161 local terms energy: -170.850894 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -526.191654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.191654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191654 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.190 local terms energy: -168.505247 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -522.673090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.673090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.673090 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.296 local terms energy: -173.423961 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -391.767760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.767760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767760 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.578 local terms energy: -141.660446 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -281.909147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.909147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.909147 (E_RNA) where: Base-Base interactions energy: -148.564 where: short stacking energy: -79.154 Base-Backbone interact. energy: 0.664 local terms energy: -134.008988 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.154 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -237.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.556934 (E_RNA) where: Base-Base interactions energy: -108.799 where: short stacking energy: -69.074 Base-Backbone interact. energy: 0.796 local terms energy: -129.554578 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -160.060571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.060571 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -50.975 Base-Backbone interact. energy: 3.783 local terms energy: -95.445985 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -661.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.371238 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -200.123 Base-Backbone interact. energy: -0.303 local terms energy: -221.429101 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -637.909688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.909688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.909688 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -194.877 Base-Backbone interact. energy: -1.358 local terms energy: -212.853714 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -577.874122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874122 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.405 local terms energy: -190.185506 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.529227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529227 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.695 local terms energy: -181.777253 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -47.658 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: 238 Temperature: 1.100000 Total energy: -523.591088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591088 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.190 local terms energy: -183.657881 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -506.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137795 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -151.108 Base-Backbone interact. energy: 0.170 local terms energy: -174.902367 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -363.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.849130 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -109.648 Base-Backbone interact. energy: -1.110 local terms energy: -131.529197 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.005 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -266.586042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.586042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.586042 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -89.470 Base-Backbone interact. energy: 1.141 local terms energy: -125.270799 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -16.491 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -201.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.740032 (E_RNA) where: Base-Base interactions energy: -91.066 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.568 local terms energy: -110.106089 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -174.494185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.494185 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.080 local terms energy: -113.767880 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -658.453072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.453072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.453072 (E_RNA) where: Base-Base interactions energy: -462.639 where: short stacking energy: -197.190 Base-Backbone interact. energy: -0.053 local terms energy: -195.760927 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -632.790727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.790727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.790727 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -200.269 Base-Backbone interact. energy: -1.457 local terms energy: -193.364345 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -52.764 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -582.011754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011754 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.304 local terms energy: -198.796272 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.859146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859146 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.754 local terms energy: -177.771507 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -44.117 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -517.456097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456097 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -165.414 Base-Backbone interact. energy: 0.024 local terms energy: -163.269863 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -507.056584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056584 (E_RNA) where: Base-Base interactions energy: -335.075 where: short stacking energy: -138.706 Base-Backbone interact. energy: -0.270 local terms energy: -171.710693 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -423.895650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.895650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.895650 (E_RNA) where: Base-Base interactions energy: -275.244 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.095 local terms energy: -148.556581 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -270.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003597 (E_RNA) where: Base-Base interactions energy: -127.784 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.318 local terms energy: -141.902573 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -206.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.079830 (E_RNA) where: Base-Base interactions energy: -83.628 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.712 local terms energy: -121.739171 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -7.037 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -200.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.605662 (E_RNA) where: Base-Base interactions energy: -99.407 where: short stacking energy: -67.210 Base-Backbone interact. energy: 3.645 local terms energy: -104.844267 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -682.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.372808 (E_RNA) where: Base-Base interactions energy: -468.295 where: short stacking energy: -205.649 Base-Backbone interact. energy: -0.011 local terms energy: -214.067223 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -62.905 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: 240 Temperature: 0.950000 Total energy: -620.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.678991 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -188.597 Base-Backbone interact. energy: -0.817 local terms energy: -190.272085 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -562.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717631 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.222 local terms energy: -181.451053 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -56.659 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -554.385095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.385095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385095 (E_RNA) where: Base-Base interactions energy: -383.236 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.217 local terms energy: -170.932561 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -538.077623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077623 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.625 local terms energy: -182.524457 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.730 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -493.289604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289604 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.660 local terms energy: -164.741544 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -410.208038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.208038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.208038 (E_RNA) where: Base-Base interactions energy: -257.466 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.510 local terms energy: -152.232206 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -260.467488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.467488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.467488 (E_RNA) where: Base-Base interactions energy: -127.762 where: short stacking energy: -86.642 Base-Backbone interact. energy: -0.268 local terms energy: -132.438220 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -182.668006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.668006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.668006 (E_RNA) where: Base-Base interactions energy: -77.421 where: short stacking energy: -60.058 Base-Backbone interact. energy: 4.306 local terms energy: -109.553457 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -1.878 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -231.909033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.909033 (E_RNA) where: Base-Base interactions energy: -123.643 where: short stacking energy: -70.882 Base-Backbone interact. energy: 0.518 local terms energy: -108.783998 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -670.514288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.514288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.514288 (E_RNA) where: Base-Base interactions energy: -456.023 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.004 local terms energy: -214.486950 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -65.371 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -591.413495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413495 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.449 local terms energy: -189.906907 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -51.033 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -609.911930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911930 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.360 local terms energy: -188.961683 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -563.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790477 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -172.950 Base-Backbone interact. energy: 0.415 local terms energy: -180.383918 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -562.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388122 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -161.141 Base-Backbone interact. energy: -1.729 local terms energy: -169.451073 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -470.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795973 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.808 local terms energy: -161.893101 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -33.153 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: 241 Temperature: 1.200000 Total energy: -397.176750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.176750 (E_RNA) where: Base-Base interactions energy: -249.559 where: short stacking energy: -130.332 Base-Backbone interact. energy: 5.605 local terms energy: -153.223130 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -271.241686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.241686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.241686 (E_RNA) where: Base-Base interactions energy: -127.431 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.994 local terms energy: -142.816143 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -185.301531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.301531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.301531 (E_RNA) where: Base-Base interactions energy: -78.795 where: short stacking energy: -75.019 Base-Backbone interact. energy: 0.647 local terms energy: -107.153325 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -235.263534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263534 (E_RNA) where: Base-Base interactions energy: -113.547 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.851 local terms energy: -120.866260 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: 0.430 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -663.701194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.701194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701194 (E_RNA) where: Base-Base interactions energy: -454.964 where: short stacking energy: -196.471 Base-Backbone interact. energy: -0.006 local terms energy: -208.731408 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -62.914 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -597.337512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337512 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -200.340 Base-Backbone interact. energy: 0.592 local terms energy: -204.063623 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -60.561 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -575.313923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313923 (E_RNA) where: Base-Base interactions energy: -387.574 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.831 local terms energy: -186.909072 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.581 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: 242 Temperature: 1.050000 Total energy: -578.876613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876613 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.914 local terms energy: -172.015657 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.244 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: 242 Temperature: 1.100000 Total energy: -535.191762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.191762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191762 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.321 local terms energy: -176.049055 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -484.177319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177319 (E_RNA) where: Base-Base interactions energy: -317.024 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.263 local terms energy: -167.415926 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -389.608559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608559 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -123.390 Base-Backbone interact. energy: 0.575 local terms energy: -149.763109 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -254.362714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.362714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.362714 (E_RNA) where: Base-Base interactions energy: -131.879 where: short stacking energy: -85.339 Base-Backbone interact. energy: 1.318 local terms energy: -123.800993 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -16.938 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -194.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.010095 (E_RNA) where: Base-Base interactions energy: -75.752 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.690 local terms energy: -117.568188 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -163.757593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.757593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.757593 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.119 local terms energy: -99.565392 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -657.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.350056 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -197.894 Base-Backbone interact. energy: -0.042 local terms energy: -217.563515 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -595.992984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992984 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -192.477 Base-Backbone interact. energy: -1.368 local terms energy: -187.823137 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -54.595 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -591.867433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867433 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -177.614 Base-Backbone interact. energy: 0.092 local terms energy: -177.015553 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -581.585556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.585556 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.474 local terms energy: -168.914204 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -540.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.920232 (E_RNA) where: Base-Base interactions energy: -359.526 where: short stacking energy: -162.095 Base-Backbone interact. energy: 1.616 local terms energy: -183.009969 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -490.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673690 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.937 local terms energy: -172.556345 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -41.444 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -397.829030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.829030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.829030 (E_RNA) where: Base-Base interactions energy: -236.587 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.450 local terms energy: -160.792255 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -267.569169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569169 (E_RNA) where: Base-Base interactions energy: -152.219 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.381 local terms energy: -114.969002 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -246.194296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.194296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.194296 (E_RNA) where: Base-Base interactions energy: -130.014 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.798 local terms energy: -115.382800 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -1.411 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -169.156863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.156863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.156863 (E_RNA) where: Base-Base interactions energy: -71.203 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.213 local terms energy: -97.741120 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -2.877 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -663.237008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.237008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.237008 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -201.683 Base-Backbone interact. energy: 0.893 local terms energy: -211.065708 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -60.755 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -587.722416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722416 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -173.052 Base-Backbone interact. energy: 0.232 local terms energy: -187.001612 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -49.419 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -601.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863821 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -186.592 Base-Backbone interact. energy: -0.491 local terms energy: -181.087629 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -572.601801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.601801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601801 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.806 local terms energy: -183.852733 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.403 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: 244 Temperature: 1.100000 Total energy: -561.402250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402250 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -166.834 Base-Backbone interact. energy: 0.782 local terms energy: -179.587077 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -494.630915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.630915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.630915 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.445 local terms energy: -156.547648 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -427.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827599 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.451 local terms energy: -146.963812 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -15.708 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -252.941707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.941707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.941707 (E_RNA) where: Base-Base interactions energy: -132.994 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.846 local terms energy: -119.101207 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -13.390 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -261.831100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.831100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.831100 (E_RNA) where: Base-Base interactions energy: -134.133 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.097 local terms energy: -127.601444 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -168.775038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.775038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.775038 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -52.561 Base-Backbone interact. energy: -1.015 local terms energy: -104.368640 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: 3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -680.365073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.365073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365073 (E_RNA) where: Base-Base interactions energy: -463.790 where: short stacking energy: -208.872 Base-Backbone interact. energy: -0.090 local terms energy: -216.484823 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -624.461876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.461876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.461876 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -201.450 Base-Backbone interact. energy: -0.987 local terms energy: -197.499321 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -55.237 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031639 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -184.206 Base-Backbone interact. energy: -0.111 local terms energy: -198.501479 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -570.514648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514648 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -175.884 Base-Backbone interact. energy: -1.311 local terms energy: -170.385636 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -561.242319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242319 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -173.773 Base-Backbone interact. energy: -1.582 local terms energy: -175.015728 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -484.522394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.522394 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -150.702 Base-Backbone interact. energy: 0.235 local terms energy: -168.742982 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -466.534393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.534393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.534393 (E_RNA) where: Base-Base interactions energy: -316.693 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.577 local terms energy: -149.264046 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -26.775 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -272.964222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.964222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.964222 (E_RNA) where: Base-Base interactions energy: -152.113 where: short stacking energy: -94.645 Base-Backbone interact. energy: -1.137 local terms energy: -119.714202 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -17.323 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -243.022633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.022633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.022633 (E_RNA) where: Base-Base interactions energy: -122.473 where: short stacking energy: -68.316 Base-Backbone interact. energy: 1.170 local terms energy: -121.719318 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -162.156439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.156439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.156439 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -52.086 Base-Backbone interact. energy: -2.152 local terms energy: -95.649309 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -636.321105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.321105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.321105 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -188.063 Base-Backbone interact. energy: -2.151 local terms energy: -202.147464 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -56.211 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -660.931389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.931389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.931389 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -200.579 Base-Backbone interact. energy: -0.036 local terms energy: -205.338177 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -31.084 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -601.285622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.285622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285622 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -191.384 Base-Backbone interact. energy: -0.361 local terms energy: -194.473317 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -567.142829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142829 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -170.814 Base-Backbone interact. energy: 0.778 local terms energy: -188.927679 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -547.825013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825013 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.838 local terms energy: -176.192317 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.795 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -513.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220697 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -178.781 Base-Backbone interact. energy: 0.027 local terms energy: -173.283978 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -477.524869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524869 (E_RNA) where: Base-Base interactions energy: -322.014 where: short stacking energy: -129.507 Base-Backbone interact. energy: -2.063 local terms energy: -153.447404 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -270.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.875514 (E_RNA) where: Base-Base interactions energy: -134.623 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.347 local terms energy: -135.906167 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -195.895190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.895190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.895190 (E_RNA) where: Base-Base interactions energy: -93.935 where: short stacking energy: -63.117 Base-Backbone interact. energy: 0.122 local terms energy: -102.082439 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -165.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.367685 (E_RNA) where: Base-Base interactions energy: -63.096 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.519 local terms energy: -101.752703 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -624.388691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.388691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.388691 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -197.589 Base-Backbone interact. energy: 0.263 local terms energy: -199.865957 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -654.954602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.954602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.954602 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -204.394 Base-Backbone interact. energy: -0.191 local terms energy: -212.471352 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -605.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780651 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -179.795 Base-Backbone interact. energy: 0.497 local terms energy: -187.819564 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.277 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -574.279141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279141 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.961 local terms energy: -183.926244 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -552.296667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296667 (E_RNA) where: Base-Base interactions energy: -375.085 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.654 local terms energy: -176.557493 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -505.259064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259064 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.464 local terms energy: -177.459163 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -450.402672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.402672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.402672 (E_RNA) where: Base-Base interactions energy: -294.756 where: short stacking energy: -124.572 Base-Backbone interact. energy: -1.763 local terms energy: -153.883476 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -266.530284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.530284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.530284 (E_RNA) where: Base-Base interactions energy: -153.673 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.625 local terms energy: -112.232730 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -12.284 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: 247 Temperature: 1.300000 Total energy: -182.100495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.100495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.100495 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -59.103 Base-Backbone interact. energy: 1.079 local terms energy: -118.153273 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.659 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -167.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.002209 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.408 local terms energy: -111.378947 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: 11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -665.799528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.799528 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -200.398 Base-Backbone interact. energy: 0.337 local terms energy: -205.986130 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -612.633606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633606 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -194.924 Base-Backbone interact. energy: 5.565 local terms energy: -192.680834 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -58.237 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.513506 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -173.285 Base-Backbone interact. energy: 0.551 local terms energy: -198.828323 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -56.174 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506882 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.608 local terms energy: -175.801752 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -51.359 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -530.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838516 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.117 local terms energy: -172.186596 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -46.807 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -486.800341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.800341 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.174 local terms energy: -168.135809 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -477.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.400730 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.833 local terms energy: -143.151082 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -336.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036052 (E_RNA) where: Base-Base interactions energy: -197.949 where: short stacking energy: -89.753 Base-Backbone interact. energy: 1.803 local terms energy: -139.889587 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -22.505 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -185.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.894653 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -63.451 Base-Backbone interact. energy: 0.186 local terms energy: -115.808952 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: 6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -165.786499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.786499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.786499 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.831 local terms energy: -115.187411 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -1.159 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -661.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.366164 (E_RNA) where: Base-Base interactions energy: -458.475 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.393 local terms energy: -203.284686 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -630.962631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.962631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.962631 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -193.832 Base-Backbone interact. energy: -0.322 local terms energy: -200.669749 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -602.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676700 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.460 local terms energy: -185.853804 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -55.534 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -540.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.849585 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.164 local terms energy: -172.149903 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -41.818 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -560.104311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104311 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -164.172 Base-Backbone interact. energy: -1.750 local terms energy: -164.008249 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -509.724500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724500 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.204 local terms energy: -175.483311 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -42.425 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -487.285268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.285268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285268 (E_RNA) where: Base-Base interactions energy: -332.639 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.598 local terms energy: -155.244185 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -279.824457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.824457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824457 (E_RNA) where: Base-Base interactions energy: -156.537 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.498 local terms energy: -122.788490 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -18.439 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: 249 Temperature: 1.300000 Total energy: -191.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.064594 (E_RNA) where: Base-Base interactions energy: -77.289 where: short stacking energy: -46.804 Base-Backbone interact. energy: -2.218 local terms energy: -111.557828 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -168.314849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.314849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.314849 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.531 local terms energy: -104.434709 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -5.768 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -640.484562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.484562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.484562 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -191.739 Base-Backbone interact. energy: -0.714 local terms energy: -195.964551 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -57.926 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -646.811851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.811851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.811851 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.737 local terms energy: -204.372427 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -622.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140862 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -192.945 Base-Backbone interact. energy: -0.135 local terms energy: -197.196684 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -562.350249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350249 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.186 local terms energy: -185.136267 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -526.209360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209360 (E_RNA) where: Base-Base interactions energy: -326.067 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.259 local terms energy: -199.882685 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -57.523 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -528.146333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.146333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146333 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -151.033 Base-Backbone interact. energy: -1.075 local terms energy: -165.716445 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -482.958148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.958148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.958148 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.615 local terms energy: -156.627956 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -283.629527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.629527 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -80.404 Base-Backbone interact. energy: 1.429 local terms energy: -117.602877 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -183.010138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.010138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.010138 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -43.662 Base-Backbone interact. energy: -1.020 local terms energy: -127.580498 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -162.015983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.015983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.015983 (E_RNA) where: Base-Base interactions energy: -59.691 where: short stacking energy: -55.330 Base-Backbone interact. energy: -0.387 local terms energy: -101.937342 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -656.300620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.300620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.300620 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -200.731 Base-Backbone interact. energy: 1.120 local terms energy: -206.920708 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -646.501470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.501470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.501470 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.602 local terms energy: -195.570592 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -615.624318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.624318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624318 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -190.310 Base-Backbone interact. energy: -0.324 local terms energy: -190.686244 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -54.941 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -567.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496235 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -179.476 Base-Backbone interact. energy: -1.244 local terms energy: -191.235702 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -494.385448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.385448 (E_RNA) where: Base-Base interactions energy: -325.515 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.811 local terms energy: -168.060020 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -510.660265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660265 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -146.968 Base-Backbone interact. energy: 3.068 local terms energy: -158.163824 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -450.773641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.773641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773641 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -125.780 Base-Backbone interact. energy: 2.185 local terms energy: -149.422900 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -304.988128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.988128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.988128 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -85.118 Base-Backbone interact. energy: -1.121 local terms energy: -133.914259 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -198.447848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.447848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.447848 (E_RNA) where: Base-Base interactions energy: -75.704 where: short stacking energy: -65.886 Base-Backbone interact. energy: -0.512 local terms energy: -122.231762 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -166.353599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.353599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.353599 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.393 local terms energy: -96.109971 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -667.768143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.768143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.768143 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -199.815 Base-Backbone interact. energy: -0.118 local terms energy: -216.397011 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -660.259463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.259463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.259463 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -193.866 Base-Backbone interact. energy: 0.526 local terms energy: -216.350900 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -27.612 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -609.166895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166895 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -187.166 Base-Backbone interact. energy: -0.110 local terms energy: -198.456600 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -541.666197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666197 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -153.256 Base-Backbone interact. energy: 3.189 local terms energy: -184.329913 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -512.378902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.378902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378902 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -149.544 Base-Backbone interact. energy: -1.769 local terms energy: -175.200021 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -41.374 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -489.514528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.514528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514528 (E_RNA) where: Base-Base interactions energy: -318.578 where: short stacking energy: -151.947 Base-Backbone interact. energy: 1.511 local terms energy: -172.447130 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -465.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.119218 (E_RNA) where: Base-Base interactions energy: -322.495 where: short stacking energy: -128.440 Base-Backbone interact. energy: 0.252 local terms energy: -142.876080 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.791 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -298.951413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951413 (E_RNA) where: Base-Base interactions energy: -174.777 where: short stacking energy: -75.571 Base-Backbone interact. energy: -2.049 local terms energy: -122.125101 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -180.292807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292807 (E_RNA) where: Base-Base interactions energy: -68.951 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.694 local terms energy: -110.648052 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: 3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -166.283452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.283452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.283452 (E_RNA) where: Base-Base interactions energy: -44.694 where: short stacking energy: -38.245 Base-Backbone interact. energy: -0.519 local terms energy: -121.070664 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -672.331947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.331947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331947 (E_RNA) where: Base-Base interactions energy: -470.217 where: short stacking energy: -213.635 Base-Backbone interact. energy: -0.010 local terms energy: -202.104437 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -65.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -668.683674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.683674 (E_RNA) where: Base-Base interactions energy: -455.228 where: short stacking energy: -209.087 Base-Backbone interact. energy: -0.208 local terms energy: -213.247266 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -26.967 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -615.785758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.785758 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -191.117 Base-Backbone interact. energy: 0.652 local terms energy: -190.294350 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -549.556354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556354 (E_RNA) where: Base-Base interactions energy: -359.968 where: short stacking energy: -159.486 Base-Backbone interact. energy: -1.450 local terms energy: -188.138570 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -490.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808389 (E_RNA) where: Base-Base interactions energy: -309.524 where: short stacking energy: -140.325 Base-Backbone interact. energy: 0.280 local terms energy: -181.564811 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -502.559460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.559460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559460 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -137.681 Base-Backbone interact. energy: 0.279 local terms energy: -179.384269 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -31.950 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -472.946232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946232 (E_RNA) where: Base-Base interactions energy: -308.575 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.544 local terms energy: -163.827351 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -240.586126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.586126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586126 (E_RNA) where: Base-Base interactions energy: -124.764 where: short stacking energy: -79.363 Base-Backbone interact. energy: 2.447 local terms energy: -118.268781 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -9.668 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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -246.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.904361 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -76.082 Base-Backbone interact. energy: 0.668 local terms energy: -124.292016 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -169.569954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.569954 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.304 local terms energy: -96.701982 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -3.237 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -668.586526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.586526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586526 (E_RNA) where: Base-Base interactions energy: -456.461 where: short stacking energy: -205.066 Base-Backbone interact. energy: -0.551 local terms energy: -211.574439 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -660.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.317784 (E_RNA) where: Base-Base interactions energy: -455.039 where: short stacking energy: -197.537 Base-Backbone interact. energy: -1.088 local terms energy: -204.190097 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -616.434911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.434911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.434911 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -192.812 Base-Backbone interact. energy: -0.470 local terms energy: -186.351629 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -29.902 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -540.377602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.377602 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.239 local terms energy: -179.095594 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -499.077908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077908 (E_RNA) where: Base-Base interactions energy: -349.460 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.516 local terms energy: -149.101506 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -501.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437201 (E_RNA) where: Base-Base interactions energy: -334.584 where: short stacking energy: -149.636 Base-Backbone interact. energy: 1.091 local terms energy: -167.943756 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -482.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475607 (E_RNA) where: Base-Base interactions energy: -305.672 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.712 local terms energy: -176.091508 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -251.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.605458 (E_RNA) where: Base-Base interactions energy: -127.142 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.582 local terms energy: -123.880843 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -15.762 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -229.006827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.006827 (E_RNA) where: Base-Base interactions energy: -115.196 where: short stacking energy: -60.429 Base-Backbone interact. energy: 2.108 local terms energy: -115.918382 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: 5.089 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -167.077028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.077028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.077028 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.824 local terms energy: -86.276088 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -2.146 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -668.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.267163 (E_RNA) where: Base-Base interactions energy: -462.429 where: short stacking energy: -214.176 Base-Backbone interact. energy: -0.663 local terms energy: -205.174811 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -662.736527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.736527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.736527 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -205.048 Base-Backbone interact. energy: -0.045 local terms energy: -206.436657 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -616.543297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.543297 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.430 local terms energy: -195.967826 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -564.158209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158209 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.284 local terms energy: -189.531143 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -50.219 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -500.909223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.909223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909223 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -148.758 Base-Backbone interact. energy: -1.100 local terms energy: -166.260958 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -36.660 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -495.620592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.620592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620592 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.038 local terms energy: -175.010507 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -454.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.224650 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -135.001 Base-Backbone interact. energy: 0.753 local terms energy: -153.029548 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -251.989893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.989893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.989893 (E_RNA) where: Base-Base interactions energy: -118.693 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.304 local terms energy: -132.992743 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -222.916880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.916880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.916880 (E_RNA) where: Base-Base interactions energy: -113.217 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.726 local terms energy: -110.426090 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -179.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.301400 (E_RNA) where: Base-Base interactions energy: -71.396 where: short stacking energy: -62.180 Base-Backbone interact. energy: 2.608 local terms energy: -110.513112 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -2.727 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -662.423046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.423046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.423046 (E_RNA) where: Base-Base interactions energy: -453.669 where: short stacking energy: -198.530 Base-Backbone interact. energy: -0.124 local terms energy: -208.630669 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -650.392434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.392434 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -205.778 Base-Backbone interact. energy: 0.714 local terms energy: -201.583346 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -60.242 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -614.173250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.173250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173250 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.838 local terms energy: -195.916074 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -57.089 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -558.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684555 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -170.290 Base-Backbone interact. energy: -1.363 local terms energy: -193.381284 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -53.367 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -479.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.473765 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.964 local terms energy: -164.882778 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -30.397 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -458.142604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142604 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.753 local terms energy: -170.016058 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -40.589 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -407.646270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.646270 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -124.449 Base-Backbone interact. energy: 2.585 local terms energy: -139.973975 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -28.937 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -244.528301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.528301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528301 (E_RNA) where: Base-Base interactions energy: -126.923 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.620 local terms energy: -116.985185 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -260.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.935801 (E_RNA) where: Base-Base interactions energy: -138.551 where: short stacking energy: -69.792 Base-Backbone interact. energy: 2.097 local terms energy: -124.482104 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -170.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.882455 (E_RNA) where: Base-Base interactions energy: -62.574 where: short stacking energy: -53.339 Base-Backbone interact. energy: -0.411 local terms energy: -107.897773 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.094 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -658.377285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.377285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.377285 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -197.733 Base-Backbone interact. energy: -0.108 local terms energy: -208.451004 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -662.703725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.703725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.703725 (E_RNA) where: Base-Base interactions energy: -462.487 where: short stacking energy: -204.888 Base-Backbone interact. energy: -1.761 local terms energy: -198.455628 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -606.510908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510908 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -178.870 Base-Backbone interact. energy: -1.789 local terms energy: -200.970783 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -559.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736779 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -170.822 Base-Backbone interact. energy: -2.368 local terms energy: -192.414562 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -52.661 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -485.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946078 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -144.844 Base-Backbone interact. energy: 1.137 local terms energy: -152.830552 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -466.213872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.213872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.213872 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -154.450 Base-Backbone interact. energy: -1.656 local terms energy: -170.048610 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.446 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -408.251958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.251958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.251958 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -134.332 Base-Backbone interact. energy: 0.311 local terms energy: -143.920080 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -275.740236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.740236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.740236 (E_RNA) where: Base-Base interactions energy: -139.669 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.756 local terms energy: -135.315366 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -227.905629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905629 (E_RNA) where: Base-Base interactions energy: -105.438 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.898 local terms energy: -121.569894 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -187.247098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.247098 (E_RNA) where: Base-Base interactions energy: -74.346 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.006 local terms energy: -112.895878 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -680.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.843964 (E_RNA) where: Base-Base interactions energy: -463.833 where: short stacking energy: -206.751 Base-Backbone interact. energy: -0.460 local terms energy: -216.551101 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.791 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: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -644.965139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.965139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965139 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.734 local terms energy: -208.782627 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -59.132 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -605.644030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.644030 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -187.291 Base-Backbone interact. energy: -0.344 local terms energy: -201.113975 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -57.795 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -556.004080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004080 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.295 local terms energy: -178.166787 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -469.308214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.308214 (E_RNA) where: Base-Base interactions energy: -292.736 where: short stacking energy: -144.383 Base-Backbone interact. energy: 0.118 local terms energy: -176.690304 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -464.549482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.549482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.549482 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -138.939 Base-Backbone interact. energy: 1.865 local terms energy: -150.606218 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -395.270715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.270715 (E_RNA) where: Base-Base interactions energy: -240.961 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.743 local terms energy: -153.566574 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -31.534 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -255.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.995459 (E_RNA) where: Base-Base interactions energy: -134.977 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.512 local terms energy: -120.506554 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -245.679886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.679886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.679886 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -78.178 Base-Backbone interact. energy: 0.839 local terms energy: -122.521661 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -13.163 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -172.838360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.838360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.838360 (E_RNA) where: Base-Base interactions energy: -70.840 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.881 local terms energy: -101.117747 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: 4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -675.948192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.948192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.948192 (E_RNA) where: Base-Base interactions energy: -455.807 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.300 local terms energy: -219.841038 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -650.725849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.725849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.725849 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -189.766 Base-Backbone interact. energy: -0.410 local terms energy: -209.178086 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -617.863904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.863904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.863904 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -185.303 Base-Backbone interact. energy: -2.739 local terms energy: -195.348526 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -26.893 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -562.766410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766410 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.207 local terms energy: -184.660553 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -475.461540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.461540 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -151.753 Base-Backbone interact. energy: 1.378 local terms energy: -169.995497 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -487.783717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783717 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -140.798 Base-Backbone interact. energy: 0.297 local terms energy: -157.942287 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -422.983546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.983546 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -131.470 Base-Backbone interact. energy: 2.615 local terms energy: -150.111750 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -270.425341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.425341 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -88.726 Base-Backbone interact. energy: 0.952 local terms energy: -125.804469 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -187.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.442836 (E_RNA) where: Base-Base interactions energy: -58.457 where: short stacking energy: -52.204 Base-Backbone interact. energy: 1.833 local terms energy: -130.818789 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -2.114 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: 259 Temperature: 1.350000 Total energy: -216.623306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623306 (E_RNA) where: Base-Base interactions energy: -100.136 where: short stacking energy: -59.029 Base-Backbone interact. energy: 0.744 local terms energy: -117.231181 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -4.557 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -668.274693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.274693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.274693 (E_RNA) where: Base-Base interactions energy: -458.974 where: short stacking energy: -208.466 Base-Backbone interact. energy: -0.002 local terms energy: -209.298582 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -658.101636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.101636 (E_RNA) where: Base-Base interactions energy: -458.957 where: short stacking energy: -205.607 Base-Backbone interact. energy: -0.133 local terms energy: -199.012207 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -598.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230537 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.769 local terms energy: -182.912912 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -52.978 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -554.778220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778220 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.421 local terms energy: -188.254391 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -484.713826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.713826 (E_RNA) where: Base-Base interactions energy: -325.706 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.796 local terms energy: -157.212316 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -430.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.151215 (E_RNA) where: Base-Base interactions energy: -267.164 where: short stacking energy: -120.255 Base-Backbone interact. energy: -1.244 local terms energy: -161.743848 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -425.232019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.232019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.232019 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -121.121 Base-Backbone interact. energy: 2.160 local terms energy: -142.583297 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -259.352512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.352512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.352512 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -84.319 Base-Backbone interact. energy: 0.008 local terms energy: -125.189978 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -218.300230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.300230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.300230 (E_RNA) where: Base-Base interactions energy: -100.566 where: short stacking energy: -71.118 Base-Backbone interact. energy: 0.263 local terms energy: -117.996623 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -16.967 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -180.219387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.219387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.219387 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -57.893 Base-Backbone interact. energy: 1.502 local terms energy: -110.981037 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -665.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650248 (E_RNA) where: Base-Base interactions energy: -453.883 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.019 local terms energy: -211.748064 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -643.828711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.828711 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -186.571 Base-Backbone interact. energy: -0.184 local terms energy: -200.402027 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -22.063 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -597.549752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.549752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549752 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -184.915 Base-Backbone interact. energy: 0.922 local terms energy: -197.884461 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -52.824 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -561.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621630 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -158.261 Base-Backbone interact. energy: -1.076 local terms energy: -199.564015 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -526.941868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941868 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.407 local terms energy: -153.943261 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -441.852620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.852620 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -133.321 Base-Backbone interact. energy: 1.305 local terms energy: -168.892128 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -438.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.713921 (E_RNA) where: Base-Base interactions energy: -290.742 where: short stacking energy: -144.164 Base-Backbone interact. energy: 7.209 local terms energy: -155.180674 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -279.311759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311759 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -94.288 Base-Backbone interact. energy: 4.884 local terms energy: -149.047155 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -178.050655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.050655 (E_RNA) where: Base-Base interactions energy: -84.562 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.399 local terms energy: -93.089791 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -2.588 tors. eta vs tors. theta energy: -0.571 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: 261 Temperature: 1.350000 Total energy: -173.625411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.625411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.625411 (E_RNA) where: Base-Base interactions energy: -64.619 where: short stacking energy: -46.648 Base-Backbone interact. energy: 2.658 local terms energy: -111.664050 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -0.182 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -675.083039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.083039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.083039 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.290 local terms energy: -211.111158 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -29.500 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -651.546071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.546071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.546071 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.070 local terms energy: -211.171910 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.165381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165381 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.487 local terms energy: -194.465233 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -47.367 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -534.459630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.459630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459630 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.465 local terms energy: -175.990930 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.646 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -531.045669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.045669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045669 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -151.178 Base-Backbone interact. energy: 1.176 local terms energy: -172.072905 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -450.814782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.814782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.814782 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.476 local terms energy: -156.706959 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -27.852 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -444.061176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.061176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.061176 (E_RNA) where: Base-Base interactions energy: -299.017 where: short stacking energy: -134.438 Base-Backbone interact. energy: 1.088 local terms energy: -146.132528 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -31.113 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -282.419486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.419486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.419486 (E_RNA) where: Base-Base interactions energy: -168.818 where: short stacking energy: -95.409 Base-Backbone interact. energy: 0.005 local terms energy: -113.606837 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -175.277310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.277310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.277310 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -60.481 Base-Backbone interact. energy: 3.462 local terms energy: -113.663584 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -191.601078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.601078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.601078 (E_RNA) where: Base-Base interactions energy: -93.269 where: short stacking energy: -62.330 Base-Backbone interact. energy: 2.742 local terms energy: -101.074790 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -0.041 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -665.285953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.285953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.285953 (E_RNA) where: Base-Base interactions energy: -458.429 where: short stacking energy: -202.400 Base-Backbone interact. energy: -0.007 local terms energy: -206.849967 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -64.555 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -652.214340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.214340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.214340 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -190.059 Base-Backbone interact. energy: -0.694 local terms energy: -209.477385 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -601.810972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810972 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.085 local terms energy: -186.107581 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -47.283 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -548.646920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646920 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.614 local terms energy: -158.801800 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -39.318 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -533.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382757 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -155.042 Base-Backbone interact. energy: 0.295 local terms energy: -180.645888 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -458.942073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.942073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.942073 (E_RNA) where: Base-Base interactions energy: -293.975 where: short stacking energy: -138.196 Base-Backbone interact. energy: 0.682 local terms energy: -165.648672 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -33.716 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -438.524959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.524959 (E_RNA) where: Base-Base interactions energy: -276.904 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.197 local terms energy: -161.423707 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -302.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.142758 (E_RNA) where: Base-Base interactions energy: -176.446 where: short stacking energy: -106.668 Base-Backbone interact. energy: -0.852 local terms energy: -124.844799 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -196.866235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866235 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -59.372 Base-Backbone interact. energy: -2.036 local terms energy: -123.432634 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -171.786024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.786024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.786024 (E_RNA) where: Base-Base interactions energy: -48.725 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.812 local terms energy: -122.248933 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: 6.046 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -667.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.528205 (E_RNA) where: Base-Base interactions energy: -458.355 where: short stacking energy: -204.954 Base-Backbone interact. energy: -1.471 local terms energy: -207.701855 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -646.421155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.421155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.421155 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -201.061 Base-Backbone interact. energy: -1.853 local terms energy: -205.272063 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -60.678 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -609.929127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929127 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -190.708 Base-Backbone interact. energy: -0.719 local terms energy: -197.874109 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -542.918143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.918143 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.489 local terms energy: -171.945406 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -35.598 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -541.552111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552111 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.371 local terms energy: -179.384111 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -21.943 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -456.941350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.941350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.941350 (E_RNA) where: Base-Base interactions energy: -289.331 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.376 local terms energy: -167.234010 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -465.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.178830 (E_RNA) where: Base-Base interactions energy: -300.770 where: short stacking energy: -130.474 Base-Backbone interact. energy: -1.276 local terms energy: -163.132890 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -276.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.255174 (E_RNA) where: Base-Base interactions energy: -144.896 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.868 local terms energy: -130.491658 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -176.210074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.210074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.210074 (E_RNA) where: Base-Base interactions energy: -79.170 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.342 local terms energy: -96.697237 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -188.044650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044650 (E_RNA) where: Base-Base interactions energy: -77.186 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.282 local terms energy: -110.576618 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -4.626 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -676.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.357387 (E_RNA) where: Base-Base interactions energy: -478.566 where: short stacking energy: -203.125 Base-Backbone interact. energy: -0.540 local terms energy: -197.251985 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -647.835282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.835282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.835282 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -193.314 Base-Backbone interact. energy: -0.514 local terms energy: -210.060716 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -604.788095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.788095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788095 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -185.606 Base-Backbone interact. energy: -0.363 local terms energy: -187.417203 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -532.171979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171979 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -160.752 Base-Backbone interact. energy: 0.284 local terms energy: -177.235712 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -500.952237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.952237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.952237 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.139 local terms energy: -147.294581 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -462.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857183 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -142.643 Base-Backbone interact. energy: 0.038 local terms energy: -152.904022 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -34.298 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -459.983479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.983479 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -136.831 Base-Backbone interact. energy: 0.445 local terms energy: -174.628386 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -36.370 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -284.241287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.241287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241287 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -80.690 Base-Backbone interact. energy: -1.693 local terms energy: -134.987415 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -183.666979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.666979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.666979 (E_RNA) where: Base-Base interactions energy: -51.362 where: short stacking energy: -42.281 Base-Backbone interact. energy: 0.620 local terms energy: -132.924774 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: 5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -173.850236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.850236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.850236 (E_RNA) where: Base-Base interactions energy: -75.429 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.490 local terms energy: -97.932005 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -5.100 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -660.707010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.707010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.707010 (E_RNA) where: Base-Base interactions energy: -451.599 where: short stacking energy: -200.239 Base-Backbone interact. energy: -0.096 local terms energy: -209.011750 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -60.794 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -650.431775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.431775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.431775 (E_RNA) where: Base-Base interactions energy: -456.849 where: short stacking energy: -206.239 Base-Backbone interact. energy: -0.054 local terms energy: -193.528650 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -608.516399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.516399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516399 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -185.723 Base-Backbone interact. energy: -0.662 local terms energy: -189.662156 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -537.938458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938458 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -170.700 Base-Backbone interact. energy: -1.015 local terms energy: -172.697077 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -512.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.528044 (E_RNA) where: Base-Base interactions energy: -347.763 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.215 local terms energy: -163.549862 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -468.664550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.664550 (E_RNA) where: Base-Base interactions energy: -306.561 where: short stacking energy: -147.608 Base-Backbone interact. energy: -1.608 local terms energy: -160.496285 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -479.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.568352 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -141.898 Base-Backbone interact. energy: 0.286 local terms energy: -170.702872 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -268.251647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.251647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.251647 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.036 local terms energy: -117.232688 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -190.241761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.241761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.241761 (E_RNA) where: Base-Base interactions energy: -85.236 where: short stacking energy: -49.305 Base-Backbone interact. energy: -0.113 local terms energy: -104.892482 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -183.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173028 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -60.651 Base-Backbone interact. energy: 1.821 local terms energy: -113.160913 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -654.474362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.474362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.474362 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -197.484 Base-Backbone interact. energy: -0.714 local terms energy: -207.154796 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -654.311106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.311106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.311106 (E_RNA) where: Base-Base interactions energy: -458.584 where: short stacking energy: -198.395 Base-Backbone interact. energy: -0.088 local terms energy: -195.639447 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -29.168 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -622.477304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.477304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.477304 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -193.588 Base-Backbone interact. energy: -1.955 local terms energy: -186.318197 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -52.598 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -555.231817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.231817 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -179.236 Base-Backbone interact. energy: -0.473 local terms energy: -180.493351 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.886 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -525.792161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792161 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.413 local terms energy: -155.410465 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -33.974 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -496.210350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210350 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.167 local terms energy: -171.076922 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -451.329172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.329172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.329172 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.252 local terms energy: -148.818690 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -272.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.387564 (E_RNA) where: Base-Base interactions energy: -138.556 where: short stacking energy: -77.875 Base-Backbone interact. energy: 0.335 local terms energy: -134.165739 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -14.373 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: 267 Temperature: 1.300000 Total energy: -195.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.384698 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.509 local terms energy: -134.887065 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -167.344990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.344990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.344990 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -62.304 Base-Backbone interact. energy: 0.494 local terms energy: -100.509294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: 0.500 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -670.690613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.690613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.690613 (E_RNA) where: Base-Base interactions energy: -460.824 where: short stacking energy: -204.598 Base-Backbone interact. energy: -1.478 local terms energy: -208.387938 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -663.971126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.971126 (E_RNA) where: Base-Base interactions energy: -460.636 where: short stacking energy: -198.130 Base-Backbone interact. energy: -0.147 local terms energy: -203.187923 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -59.113 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -616.503757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.503757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503757 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.436 local terms energy: -203.487438 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -545.694535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694535 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.967 local terms energy: -173.995188 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -508.096627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096627 (E_RNA) where: Base-Base interactions energy: -345.628 where: short stacking energy: -136.872 Base-Backbone interact. energy: -1.049 local terms energy: -161.419795 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -463.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560199 (E_RNA) where: Base-Base interactions energy: -290.348 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.945 local terms energy: -172.267413 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -467.468080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468080 (E_RNA) where: Base-Base interactions energy: -299.464 where: short stacking energy: -121.284 Base-Backbone interact. energy: -1.080 local terms energy: -166.924079 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -272.647208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.647208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.647208 (E_RNA) where: Base-Base interactions energy: -145.845 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.751 local terms energy: -126.051215 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -183.383483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.383483 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -61.587 Base-Backbone interact. energy: 4.265 local terms energy: -120.514485 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -186.895707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.895707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.895707 (E_RNA) where: Base-Base interactions energy: -86.358 where: short stacking energy: -69.152 Base-Backbone interact. energy: 1.208 local terms energy: -101.745369 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -10.449 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -671.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.450858 (E_RNA) where: Base-Base interactions energy: -460.206 where: short stacking energy: -200.570 Base-Backbone interact. energy: -0.097 local terms energy: -211.148251 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -653.876165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.876165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.876165 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -202.151 Base-Backbone interact. energy: -0.147 local terms energy: -199.350002 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -33.900 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -600.339512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339512 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -177.683 Base-Backbone interact. energy: -0.902 local terms energy: -190.168977 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -537.758241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758241 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.229 local terms energy: -166.207895 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -528.905900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.905900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.905900 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.451 local terms energy: -176.951176 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -469.019703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.019703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019703 (E_RNA) where: Base-Base interactions energy: -312.180 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.752 local terms energy: -156.087424 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.364 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -470.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485102 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.078 local terms energy: -168.548601 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -268.833939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.833939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833939 (E_RNA) where: Base-Base interactions energy: -149.467 where: short stacking energy: -95.641 Base-Backbone interact. energy: 0.464 local terms energy: -119.830499 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -217.656465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656465 (E_RNA) where: Base-Base interactions energy: -96.486 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.521 local terms energy: -120.649095 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -171.773281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773281 (E_RNA) where: Base-Base interactions energy: -53.059 where: short stacking energy: -44.211 Base-Backbone interact. energy: 0.665 local terms energy: -119.379196 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -661.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.219667 (E_RNA) where: Base-Base interactions energy: -462.213 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.250 local terms energy: -198.756655 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -657.217028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.217028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.217028 (E_RNA) where: Base-Base interactions energy: -450.292 where: short stacking energy: -196.255 Base-Backbone interact. energy: -0.735 local terms energy: -206.189809 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -606.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592979 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -188.646 Base-Backbone interact. energy: -0.979 local terms energy: -190.259151 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -530.471636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.471636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471636 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.788 local terms energy: -161.263647 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -539.774845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774845 (E_RNA) where: Base-Base interactions energy: -358.025 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.007 local terms energy: -181.742802 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.000 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -444.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735884 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -139.914 Base-Backbone interact. energy: -1.580 local terms energy: -150.304135 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -36.224 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -488.169668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.169668 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.298 local terms energy: -167.251555 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -279.409891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.409891 (E_RNA) where: Base-Base interactions energy: -151.947 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.636 local terms energy: -126.827052 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -10.965 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -189.770454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770454 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -61.958 Base-Backbone interact. energy: 0.774 local terms energy: -125.846411 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -169.541197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.541197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.541197 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -61.590 Base-Backbone interact. energy: -0.098 local terms energy: -105.434959 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: 2.247 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -680.235013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.235013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.235013 (E_RNA) where: Base-Base interactions energy: -465.132 where: short stacking energy: -202.067 Base-Backbone interact. energy: -0.179 local terms energy: -214.924267 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -661.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.570831 (E_RNA) where: Base-Base interactions energy: -461.112 where: short stacking energy: -191.501 Base-Backbone interact. energy: -1.088 local terms energy: -199.370449 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.298318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.298318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298318 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -189.441 Base-Backbone interact. energy: 0.249 local terms energy: -188.032653 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.136371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136371 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -171.590 Base-Backbone interact. energy: -1.160 local terms energy: -180.467255 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938574 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -151.557 Base-Backbone interact. energy: -1.949 local terms energy: -167.387117 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -22.197 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -469.658412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658412 (E_RNA) where: Base-Base interactions energy: -301.525 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.099 local terms energy: -168.034761 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -434.146383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.146383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146383 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -122.305 Base-Backbone interact. energy: 1.405 local terms energy: -147.911367 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -28.372 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -287.673921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.673921 (E_RNA) where: Base-Base interactions energy: -155.274 where: short stacking energy: -84.685 Base-Backbone interact. energy: -1.226 local terms energy: -131.174002 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -243.144355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.144355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.144355 (E_RNA) where: Base-Base interactions energy: -122.308 where: short stacking energy: -65.934 Base-Backbone interact. energy: 0.186 local terms energy: -121.023035 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -13.511 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -173.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396446 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -53.982 Base-Backbone interact. energy: -0.456 local terms energy: -118.160987 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -3.855 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -675.848909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.848909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.848909 (E_RNA) where: Base-Base interactions energy: -468.732 where: short stacking energy: -209.001 Base-Backbone interact. energy: -0.188 local terms energy: -206.929505 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -59.806 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -655.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.514635 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -195.048 Base-Backbone interact. energy: 0.658 local terms energy: -212.381625 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -602.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636889 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.013 local terms energy: -196.967798 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -559.570186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570186 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.371 local terms energy: -167.951910 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -471.937751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937751 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.176 local terms energy: -178.890672 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -41.173 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: 272 Temperature: 1.150000 Total energy: -529.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105216 (E_RNA) where: Base-Base interactions energy: -359.252 where: short stacking energy: -150.729 Base-Backbone interact. energy: 0.034 local terms energy: -169.886887 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -441.950887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.950887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.950887 (E_RNA) where: Base-Base interactions energy: -301.936 where: short stacking energy: -129.217 Base-Backbone interact. energy: -1.102 local terms energy: -138.913068 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -30.853 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -324.407450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.407450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.407450 (E_RNA) where: Base-Base interactions energy: -187.009 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.460 local terms energy: -136.938396 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -17.460 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: 272 Temperature: 1.300000 Total energy: -248.713290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.713290 (E_RNA) where: Base-Base interactions energy: -126.549 where: short stacking energy: -76.923 Base-Backbone interact. energy: -1.395 local terms energy: -120.768690 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -11.113 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -173.644426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.644426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.644426 (E_RNA) where: Base-Base interactions energy: -53.101 where: short stacking energy: -49.618 Base-Backbone interact. energy: -0.799 local terms energy: -119.744885 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -0.900 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -679.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.450991 (E_RNA) where: Base-Base interactions energy: -472.955 where: short stacking energy: -209.131 Base-Backbone interact. energy: -0.096 local terms energy: -206.399971 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -649.504391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.504391 (E_RNA) where: Base-Base interactions energy: -454.887 where: short stacking energy: -196.341 Base-Backbone interact. energy: -0.010 local terms energy: -194.607228 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -579.158183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158183 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.317 local terms energy: -186.660199 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.938 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -570.728996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728996 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -184.116 Base-Backbone interact. energy: -1.416 local terms energy: -192.627718 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -477.807998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807998 (E_RNA) where: Base-Base interactions energy: -289.779 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.511 local terms energy: -187.518612 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -530.008579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008579 (E_RNA) where: Base-Base interactions energy: -369.849 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.972 local terms energy: -159.187985 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -416.125642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.125642 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.587 local terms energy: -151.323639 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -27.048 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -350.148981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.148981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.148981 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -105.368 Base-Backbone interact. energy: 0.570 local terms energy: -152.663488 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -232.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.598148 (E_RNA) where: Base-Base interactions energy: -109.333 where: short stacking energy: -68.695 Base-Backbone interact. energy: 1.774 local terms energy: -125.039878 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -227.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.775927 (E_RNA) where: Base-Base interactions energy: -115.125 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.365 local terms energy: -112.286163 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -6.669 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -655.940211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.940211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.940211 (E_RNA) where: Base-Base interactions energy: -455.898 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.427 local terms energy: -199.615249 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -674.194586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.194586 (E_RNA) where: Base-Base interactions energy: -469.421 where: short stacking energy: -213.241 Base-Backbone interact. energy: -1.200 local terms energy: -203.572772 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -575.728774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728774 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -194.356 Base-Backbone interact. energy: -0.180 local terms energy: -199.559173 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -29.406 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -571.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477249 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.182 local terms energy: -180.010682 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -542.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.636968 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -164.450 Base-Backbone interact. energy: -1.315 local terms energy: -167.786477 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -37.730 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: 274 Temperature: 1.150000 Total energy: -464.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.234153 (E_RNA) where: Base-Base interactions energy: -287.320 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.499 local terms energy: -176.414847 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -458.387769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.387769 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -134.588 Base-Backbone interact. energy: 0.283 local terms energy: -156.765197 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -38.283 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -344.864928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.864928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.864928 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.371 local terms energy: -144.389622 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -234.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.300767 (E_RNA) where: Base-Base interactions energy: -121.403 where: short stacking energy: -64.270 Base-Backbone interact. energy: -1.197 local terms energy: -111.700775 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -3.465 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -206.447671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.447671 (E_RNA) where: Base-Base interactions energy: -99.837 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.341 local terms energy: -106.269275 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: 3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -671.148957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.148957 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -210.551 Base-Backbone interact. energy: -0.103 local terms energy: -204.784197 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -56.179 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -651.481932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.481932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.481932 (E_RNA) where: Base-Base interactions energy: -454.182 where: short stacking energy: -205.204 Base-Backbone interact. energy: -0.585 local terms energy: -196.715339 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -560.921442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921442 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.021 local terms energy: -192.908520 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -53.082 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -581.365232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365232 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -181.586 Base-Backbone interact. energy: -0.607 local terms energy: -179.047434 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -499.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571616 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -143.076 Base-Backbone interact. energy: 1.237 local terms energy: -158.625123 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -487.841380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841380 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.361 local terms energy: -162.566416 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -470.289320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289320 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.262 local terms energy: -171.178757 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -24.437 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -329.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.428751 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -89.664 Base-Backbone interact. energy: 0.494 local terms energy: -127.287105 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -248.133795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.133795 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.452 local terms energy: -122.555614 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -10.726 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -180.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.988328 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -53.556 Base-Backbone interact. energy: -1.209 local terms energy: -97.789196 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -657.810861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.810861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.810861 (E_RNA) where: Base-Base interactions energy: -455.013 where: short stacking energy: -200.862 Base-Backbone interact. energy: -0.048 local terms energy: -202.749271 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -30.819 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -654.809413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.809413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.809413 (E_RNA) where: Base-Base interactions energy: -461.167 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.488 local terms energy: -193.155145 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -601.617761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617761 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -178.517 Base-Backbone interact. energy: -0.106 local terms energy: -189.424535 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.807 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -562.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011181 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.865 local terms energy: -180.568326 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -481.878721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.878721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.878721 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.495 local terms energy: -141.312271 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -31.546 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -473.385888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.385888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.385888 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -139.680 Base-Backbone interact. energy: 0.304 local terms energy: -163.718447 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -458.554339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.554339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.554339 (E_RNA) where: Base-Base interactions energy: -290.970 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.659 local terms energy: -166.924935 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -341.100083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100083 (E_RNA) where: Base-Base interactions energy: -221.491 where: short stacking energy: -93.314 Base-Backbone interact. energy: 1.219 local terms energy: -120.828172 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -215.211755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.211755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211755 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.866 local terms energy: -124.403798 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -223.263327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.263327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.263327 (E_RNA) where: Base-Base interactions energy: -108.036 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.655 local terms energy: -114.571693 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -659.441067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.441067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.441067 (E_RNA) where: Base-Base interactions energy: -458.223 where: short stacking energy: -213.298 Base-Backbone interact. energy: -0.124 local terms energy: -201.093709 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -661.810245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.810245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.810245 (E_RNA) where: Base-Base interactions energy: -453.848 where: short stacking energy: -196.102 Base-Backbone interact. energy: -0.295 local terms energy: -207.666665 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -58.125 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: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -590.035591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035591 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -186.641 Base-Backbone interact. energy: -1.895 local terms energy: -179.707121 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -567.014424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014424 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.523 local terms energy: -190.565098 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -480.580448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.580448 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -127.485 Base-Backbone interact. energy: -1.821 local terms energy: -160.616552 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -461.462991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.462991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.462991 (E_RNA) where: Base-Base interactions energy: -306.665 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.526 local terms energy: -154.271781 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -440.195453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.195453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.195453 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -136.100 Base-Backbone interact. energy: -2.049 local terms energy: -152.052702 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -313.835772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835772 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.833 local terms energy: -138.985687 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -13.671 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -251.870080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.870080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.870080 (E_RNA) where: Base-Base interactions energy: -131.988 where: short stacking energy: -84.537 Base-Backbone interact. energy: 1.088 local terms energy: -120.969849 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -215.289984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.289984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.289984 (E_RNA) where: Base-Base interactions energy: -112.866 where: short stacking energy: -71.332 Base-Backbone interact. energy: 1.478 local terms energy: -103.902148 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.993 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -656.995197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.995197 (E_RNA) where: Base-Base interactions energy: -461.528 where: short stacking energy: -198.595 Base-Backbone interact. energy: -0.170 local terms energy: -195.297105 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -60.513 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -645.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.825101 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -197.453 Base-Backbone interact. energy: -0.438 local terms energy: -205.448124 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -64.219 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: 278 Temperature: 1.000000 Total energy: -566.186692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186692 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -168.476 Base-Backbone interact. energy: -1.055 local terms energy: -184.143625 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -564.427227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427227 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.786 local terms energy: -181.025837 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -472.871139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.871139 (E_RNA) where: Base-Base interactions energy: -303.180 where: short stacking energy: -140.687 Base-Backbone interact. energy: -1.258 local terms energy: -168.433065 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -473.736216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.736216 (E_RNA) where: Base-Base interactions energy: -314.640 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.868 local terms energy: -158.227560 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.861 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: 278 Temperature: 1.200000 Total energy: -383.216466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.216466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.216466 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.765 local terms energy: -150.365542 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.885 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -333.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320016 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -94.456 Base-Backbone interact. energy: -1.117 local terms energy: -140.528884 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -266.904509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904509 (E_RNA) where: Base-Base interactions energy: -145.040 where: short stacking energy: -92.640 Base-Backbone interact. energy: -1.677 local terms energy: -120.187835 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -12.830 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: 278 Temperature: 1.350000 Total energy: -206.078301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.078301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.078301 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.227 local terms energy: -104.859235 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: 5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -663.109606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.109606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.109606 (E_RNA) where: Base-Base interactions energy: -459.022 where: short stacking energy: -201.673 Base-Backbone interact. energy: -0.016 local terms energy: -204.071592 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -60.765 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -653.495978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.495978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.495978 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -194.814 Base-Backbone interact. energy: -1.067 local terms energy: -205.259570 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -59.399 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.438689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438689 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.848 local terms energy: -190.839421 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -56.617 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: 279 Temperature: 1.050000 Total energy: -595.672313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672313 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.885 local terms energy: -187.709772 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -468.649933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649933 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -149.459 Base-Backbone interact. energy: -1.861 local terms energy: -153.192982 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -474.242784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.242784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242784 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -130.322 Base-Backbone interact. energy: -1.143 local terms energy: -156.359317 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -333.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.769385 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.919 local terms energy: -127.037726 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -309.315776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.315776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315776 (E_RNA) where: Base-Base interactions energy: -176.581 where: short stacking energy: -97.815 Base-Backbone interact. energy: -1.099 local terms energy: -131.635785 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -254.372499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.372499 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.209 local terms energy: -117.595219 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -165.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.395444 (E_RNA) where: Base-Base interactions energy: -52.003 where: short stacking energy: -48.600 Base-Backbone interact. energy: 1.568 local terms energy: -114.961192 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -652.101645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.101645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.101645 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -200.395 Base-Backbone interact. energy: -0.330 local terms energy: -203.657419 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -658.666226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.666226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.666226 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -200.701 Base-Backbone interact. energy: -0.298 local terms energy: -205.490485 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -571.739096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739096 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.052 local terms energy: -178.303291 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.055 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -582.862151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862151 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -167.771 Base-Backbone interact. energy: 0.958 local terms energy: -191.064487 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -482.198463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.198463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.198463 (E_RNA) where: Base-Base interactions energy: -310.394 where: short stacking energy: -141.477 Base-Backbone interact. energy: 0.019 local terms energy: -171.823601 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -37.972 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: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -482.038744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038744 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.686 local terms energy: -168.248686 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -365.416601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.416601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.416601 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.011 local terms energy: -137.829731 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -16.485 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -313.542560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542560 (E_RNA) where: Base-Base interactions energy: -187.669 where: short stacking energy: -83.538 Base-Backbone interact. energy: 0.789 local terms energy: -126.662986 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -19.471 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -240.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.494555 (E_RNA) where: Base-Base interactions energy: -122.623 where: short stacking energy: -70.554 Base-Backbone interact. energy: -1.192 local terms energy: -116.679393 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -175.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.006059 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -56.581 Base-Backbone interact. energy: 2.642 local terms energy: -110.773184 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: 3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -653.910151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.910151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.910151 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -190.204 Base-Backbone interact. energy: 0.651 local terms energy: -205.569481 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -62.077 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -643.182799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.182799 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -189.672 Base-Backbone interact. energy: -0.696 local terms energy: -201.958695 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -58.322 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -578.679075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679075 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.125 local terms energy: -196.156707 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -590.982846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.982846 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.998 local terms energy: -187.750541 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -25.074 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -486.290352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290352 (E_RNA) where: Base-Base interactions energy: -321.545 where: short stacking energy: -136.196 Base-Backbone interact. energy: 0.444 local terms energy: -165.189670 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -450.963049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.963049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.963049 (E_RNA) where: Base-Base interactions energy: -310.760 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.124 local terms energy: -140.078368 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.038 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -376.705643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.705643 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -125.392 Base-Backbone interact. energy: 0.409 local terms energy: -149.967686 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -30.564 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -336.555378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.555378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.555378 (E_RNA) where: Base-Base interactions energy: -201.418 where: short stacking energy: -93.020 Base-Backbone interact. energy: 2.138 local terms energy: -137.276084 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -192.486458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.486458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.486458 (E_RNA) where: Base-Base interactions energy: -82.635 where: short stacking energy: -65.471 Base-Backbone interact. energy: 1.204 local terms energy: -111.055799 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -170.512417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.512417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.512417 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -45.554 Base-Backbone interact. energy: 1.002 local terms energy: -108.099254 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -656.058072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.058072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.058072 (E_RNA) where: Base-Base interactions energy: -454.302 where: short stacking energy: -194.071 Base-Backbone interact. energy: 0.663 local terms energy: -202.418974 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -646.418287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418287 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -201.788 Base-Backbone interact. energy: -0.116 local terms energy: -205.604747 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -64.144 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101252 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -164.453 Base-Backbone interact. energy: -1.237 local terms energy: -187.240973 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -562.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805275 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -169.080 Base-Backbone interact. energy: 0.196 local terms energy: -187.315734 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -505.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441506 (E_RNA) where: Base-Base interactions energy: -328.152 where: short stacking energy: -159.475 Base-Backbone interact. energy: -1.514 local terms energy: -175.775244 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -451.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.483602 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -146.961 Base-Backbone interact. energy: 1.087 local terms energy: -152.575911 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -386.277770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.277770 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -107.972 Base-Backbone interact. energy: 0.803 local terms energy: -141.182058 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.433 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -334.582644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582644 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -103.528 Base-Backbone interact. energy: -1.218 local terms energy: -128.867279 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -191.983069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.983069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.983069 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -59.666 Base-Backbone interact. energy: 1.771 local terms energy: -109.493445 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -163.711460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.711460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.711460 (E_RNA) where: Base-Base interactions energy: -78.448 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.582 local terms energy: -84.681916 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: 5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -661.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.460408 (E_RNA) where: Base-Base interactions energy: -455.041 where: short stacking energy: -205.622 Base-Backbone interact. energy: -0.085 local terms energy: -206.334350 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -651.651523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.651523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.651523 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -189.313 Base-Backbone interact. energy: -0.037 local terms energy: -202.309593 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -596.176025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176025 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -180.513 Base-Backbone interact. energy: 0.529 local terms energy: -183.183408 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -27.252 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -569.215826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215826 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.356 local terms energy: -187.473502 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -506.956974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.956974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956974 (E_RNA) where: Base-Base interactions energy: -324.588 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.169 local terms energy: -182.200251 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -475.841076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.841076 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.149 local terms energy: -168.101921 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -34.130 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -381.396452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396452 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -109.429 Base-Backbone interact. energy: 0.228 local terms energy: -142.446605 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -23.493 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -328.838471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.838471 (E_RNA) where: Base-Base interactions energy: -191.553 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.508 local terms energy: -136.777800 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -172.176549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.176549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176549 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.127 local terms energy: -101.233281 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -182.557048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.557048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.557048 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.258 local terms energy: -101.762133 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -648.870214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.870214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.870214 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -196.472 Base-Backbone interact. energy: -0.098 local terms energy: -199.373263 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -64.919 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -654.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.320318 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -201.227 Base-Backbone interact. energy: 0.066 local terms energy: -208.751687 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -57.643 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693428 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -177.147 Base-Backbone interact. energy: -1.461 local terms energy: -176.018594 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -555.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669507 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.955 local terms energy: -184.259773 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -512.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660062 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.311 local terms energy: -168.680119 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -479.250549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250549 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.128 local terms energy: -164.752227 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -423.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.769857 (E_RNA) where: Base-Base interactions energy: -273.534 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.894 local terms energy: -149.341546 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -348.945493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945493 (E_RNA) where: Base-Base interactions energy: -205.129 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.267 local terms energy: -143.549852 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -169.012778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.012778 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.490 local terms energy: -107.011752 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -13.908 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -160.752309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.752309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.752309 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.516 local terms energy: -109.321466 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -674.095996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.095996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.095996 (E_RNA) where: Base-Base interactions energy: -454.909 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.011 local terms energy: -219.175180 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -64.336 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -664.408217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.408217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.408217 (E_RNA) where: Base-Base interactions energy: -452.438 where: short stacking energy: -199.074 Base-Backbone interact. energy: -0.051 local terms energy: -211.919358 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -61.196 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -616.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.036671 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -177.308 Base-Backbone interact. energy: -1.224 local terms energy: -186.526937 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -559.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909855 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -180.495 Base-Backbone interact. energy: 2.535 local terms energy: -179.300343 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -50.643 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -492.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727084 (E_RNA) where: Base-Base interactions energy: -323.319 where: short stacking energy: -142.635 Base-Backbone interact. energy: -1.573 local terms energy: -167.834855 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -484.194632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194632 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.660 local terms energy: -179.047343 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.850 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -420.498392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.498392 (E_RNA) where: Base-Base interactions energy: -284.018 where: short stacking energy: -124.478 Base-Backbone interact. energy: -1.140 local terms energy: -135.339907 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -28.757 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -343.718900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.718900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718900 (E_RNA) where: Base-Base interactions energy: -225.911 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.336 local terms energy: -117.472466 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.023 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: 285 Temperature: 1.300000 Total energy: -228.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088439 (E_RNA) where: Base-Base interactions energy: -121.283 where: short stacking energy: -80.607 Base-Backbone interact. energy: 3.383 local terms energy: -110.188480 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -10.145 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -174.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.618302 (E_RNA) where: Base-Base interactions energy: -78.727 where: short stacking energy: -59.226 Base-Backbone interact. energy: 0.163 local terms energy: -96.054595 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -675.800452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.800452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.800452 (E_RNA) where: Base-Base interactions energy: -465.835 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.843 local terms energy: -209.122050 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -27.924 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -654.692080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.692080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.692080 (E_RNA) where: Base-Base interactions energy: -456.178 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.157 local terms energy: -198.356693 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -607.354255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354255 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -183.072 Base-Backbone interact. energy: 1.306 local terms energy: -180.746901 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -547.995175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995175 (E_RNA) where: Base-Base interactions energy: -365.767 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.770 local terms energy: -181.457914 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -487.031311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.031311 (E_RNA) where: Base-Base interactions energy: -322.553 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.112 local terms energy: -164.367053 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -507.112142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112142 (E_RNA) where: Base-Base interactions energy: -329.866 where: short stacking energy: -147.269 Base-Backbone interact. energy: -1.186 local terms energy: -176.060503 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -27.056 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -417.362607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.362607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.362607 (E_RNA) where: Base-Base interactions energy: -265.378 where: short stacking energy: -103.117 Base-Backbone interact. energy: -1.066 local terms energy: -150.918655 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -301.207000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.207000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.207000 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.704 local terms energy: -128.954975 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -18.091 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -240.212767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.212767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.212767 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.287 local terms energy: -107.277261 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -176.283670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.283670 (E_RNA) where: Base-Base interactions energy: -67.866 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.565 local terms energy: -107.851782 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.407 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -675.090651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.090651 (E_RNA) where: Base-Base interactions energy: -452.865 where: short stacking energy: -208.221 Base-Backbone interact. energy: -0.624 local terms energy: -221.600975 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -675.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234462 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.578 local terms energy: -223.725720 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -35.832 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -609.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323890 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -193.398 Base-Backbone interact. energy: -0.545 local terms energy: -189.481364 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -535.454422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.454422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.454422 (E_RNA) where: Base-Base interactions energy: -356.381 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.935 local terms energy: -178.138891 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -24.971 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -490.381308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.381308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.381308 (E_RNA) where: Base-Base interactions energy: -323.698 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.483 local terms energy: -166.200576 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -468.459745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.459745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.459745 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -132.983 Base-Backbone interact. energy: 3.891 local terms energy: -160.013696 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -397.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.432107 (E_RNA) where: Base-Base interactions energy: -239.856 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.928 local terms energy: -156.648153 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -308.425149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425149 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.188 local terms energy: -135.827896 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -17.808 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -238.565874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.565874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.565874 (E_RNA) where: Base-Base interactions energy: -121.618 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.190 local terms energy: -116.757634 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -4.158 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -169.047954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047954 (E_RNA) where: Base-Base interactions energy: -62.622 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.917 local terms energy: -105.509348 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -660.413419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.413419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.413419 (E_RNA) where: Base-Base interactions energy: -451.672 where: short stacking energy: -202.002 Base-Backbone interact. energy: -0.170 local terms energy: -208.571192 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -61.262 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -659.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.257742 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.451 local terms energy: -210.139203 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407378 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -178.685 Base-Backbone interact. energy: -0.493 local terms energy: -185.569646 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -44.573 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -560.792450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792450 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.524 local terms energy: -183.042542 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -491.972679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.972679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972679 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.655 local terms energy: -172.278802 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -499.218477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218477 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.384 local terms energy: -169.726317 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -404.018475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.018475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.018475 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.827 local terms energy: -153.846895 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -299.850801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.850801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.850801 (E_RNA) where: Base-Base interactions energy: -171.547 where: short stacking energy: -94.472 Base-Backbone interact. energy: 0.120 local terms energy: -128.424413 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -199.961035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.961035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.961035 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.158 local terms energy: -97.439258 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -6.733 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: 288 Temperature: 1.350000 Total energy: -170.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.177864 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -52.295 Base-Backbone interact. energy: 5.723 local terms energy: -113.496889 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -1.300 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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -650.586159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.586159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.586159 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -194.292 Base-Backbone interact. energy: -0.004 local terms energy: -206.804455 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -59.567 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -658.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.712707 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -199.272 Base-Backbone interact. energy: -0.073 local terms energy: -203.036035 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -61.301 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -582.268722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268722 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -181.230 Base-Backbone interact. energy: -0.092 local terms energy: -185.411337 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -32.219 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -558.791594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791594 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -178.718 Base-Backbone interact. energy: 0.461 local terms energy: -177.834175 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -53.195 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -507.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992490 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.368 local terms energy: -158.546461 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -460.505032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505032 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -118.758 Base-Backbone interact. energy: -2.606 local terms energy: -137.772154 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -428.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.710665 (E_RNA) where: Base-Base interactions energy: -277.691 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.524 local terms energy: -150.495883 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -272.684732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.684732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.684732 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.545 local terms energy: -118.929219 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -180.837579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.837579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.837579 (E_RNA) where: Base-Base interactions energy: -64.020 where: short stacking energy: -46.972 Base-Backbone interact. energy: 0.694 local terms energy: -117.511030 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: 7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -168.291805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.291805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.291805 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.339 local terms energy: -113.393324 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.374 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -654.347615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.347615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.347615 (E_RNA) where: Base-Base interactions energy: -453.703 where: short stacking energy: -204.186 Base-Backbone interact. energy: -1.020 local terms energy: -199.625452 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -633.287971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.287971 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -184.604 Base-Backbone interact. energy: 0.133 local terms energy: -203.927923 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -59.445 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -561.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373086 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.997 local terms energy: -184.358150 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -572.515586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515586 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -184.090 Base-Backbone interact. energy: -1.092 local terms energy: -175.357565 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -52.217 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -500.975094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975094 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.564 local terms energy: -174.421837 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -499.927977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927977 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -143.539 Base-Backbone interact. energy: 0.403 local terms energy: -171.293556 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -36.478 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: 290 Temperature: 1.200000 Total energy: -430.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240520 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.073 local terms energy: -164.568560 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -266.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.740405 (E_RNA) where: Base-Base interactions energy: -150.030 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.785 local terms energy: -115.924996 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -173.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.164244 (E_RNA) where: Base-Base interactions energy: -69.962 where: short stacking energy: -62.913 Base-Backbone interact. energy: 1.425 local terms energy: -104.627582 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -4.349 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: 290 Temperature: 1.350000 Total energy: -164.513287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.513287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.513287 (E_RNA) where: Base-Base interactions energy: -71.396 where: short stacking energy: -46.304 Base-Backbone interact. energy: 1.043 local terms energy: -94.159921 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: 10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -670.702815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.702815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.702815 (E_RNA) where: Base-Base interactions energy: -470.083 where: short stacking energy: -200.147 Base-Backbone interact. energy: -2.330 local terms energy: -198.289860 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -658.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.406673 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -199.763 Base-Backbone interact. energy: -0.529 local terms energy: -207.667693 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.269938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269938 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.320 local terms energy: -177.125978 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -17.336 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -564.899207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899207 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -165.482 Base-Backbone interact. energy: 0.402 local terms energy: -190.194700 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -491.314225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.314225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.314225 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.985 local terms energy: -169.811295 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -483.774770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.774770 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.925 local terms energy: -159.847859 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -40.063 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -423.068210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.068210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.068210 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.339 local terms energy: -167.636744 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -27.693 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -293.751746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.751746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751746 (E_RNA) where: Base-Base interactions energy: -169.062 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.863 local terms energy: -123.826409 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -209.317321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.317321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.317321 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.620 local terms energy: -115.140677 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -168.932585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.932585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.932585 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.752 local terms energy: -103.700129 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.464 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -659.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.107874 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -201.699 Base-Backbone interact. energy: -0.634 local terms energy: -214.852141 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -63.983 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -638.907328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.907328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.907328 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -186.108 Base-Backbone interact. energy: -1.104 local terms energy: -205.145644 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -585.433452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433452 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -167.770 Base-Backbone interact. energy: -1.711 local terms energy: -182.381639 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -543.640777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640777 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.017 local terms energy: -177.549082 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -46.369 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -495.476781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476781 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -141.038 Base-Backbone interact. energy: -1.309 local terms energy: -161.358408 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -472.323078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.323078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323078 (E_RNA) where: Base-Base interactions energy: -306.228 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.735 local terms energy: -165.359688 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -428.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.051045 (E_RNA) where: Base-Base interactions energy: -263.180 where: short stacking energy: -119.299 Base-Backbone interact. energy: -1.635 local terms energy: -163.235855 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -294.387673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.387673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.387673 (E_RNA) where: Base-Base interactions energy: -143.730 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.373 local terms energy: -150.283889 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -233.726431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.726431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.726431 (E_RNA) where: Base-Base interactions energy: -118.488 where: short stacking energy: -70.507 Base-Backbone interact. energy: 1.902 local terms energy: -117.140005 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -176.173297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.173297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.173297 (E_RNA) where: Base-Base interactions energy: -64.947 where: short stacking energy: -46.486 Base-Backbone interact. energy: 2.361 local terms energy: -113.587174 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -658.642367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.642367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.642367 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -197.265 Base-Backbone interact. energy: -0.708 local terms energy: -209.004928 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -61.710 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -655.765080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.765080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.765080 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.034 local terms energy: -209.871905 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -593.790312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790312 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -183.445 Base-Backbone interact. energy: -0.643 local terms energy: -200.544425 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -549.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256468 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.358 local terms energy: -182.072563 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -494.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.306440 (E_RNA) where: Base-Base interactions energy: -334.304 where: short stacking energy: -139.666 Base-Backbone interact. energy: 4.644 local terms energy: -164.646434 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -31.173 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -475.486397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.486397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.486397 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -145.465 Base-Backbone interact. energy: 0.860 local terms energy: -160.401985 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -41.375 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -393.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329400 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -113.051 Base-Backbone interact. energy: 0.117 local terms energy: -147.293831 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -298.042829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.042829 (E_RNA) where: Base-Base interactions energy: -172.383 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.793 local terms energy: -124.867368 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -198.922363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.922363 (E_RNA) where: Base-Base interactions energy: -100.731 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.361 local terms energy: -97.830678 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -171.845877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.845877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.845877 (E_RNA) where: Base-Base interactions energy: -59.764 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.024 local terms energy: -112.058557 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: 3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -664.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.762952 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -199.163 Base-Backbone interact. energy: -0.810 local terms energy: -208.944402 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -640.711329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.711329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.711329 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.658 local terms energy: -205.215041 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -593.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653782 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -174.489 Base-Backbone interact. energy: 0.797 local terms energy: -196.467356 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -56.739 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -563.771613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771613 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.160 local terms energy: -175.133598 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -495.609916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609916 (E_RNA) where: Base-Base interactions energy: -344.260 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.738 local terms energy: -150.611901 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -475.075262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.075262 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.262 local terms energy: -160.275476 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -32.499 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -271.454363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.454363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.454363 (E_RNA) where: Base-Base interactions energy: -127.337 where: short stacking energy: -73.728 Base-Backbone interact. energy: -1.274 local terms energy: -142.843801 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -17.902 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -346.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883817 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.231 local terms energy: -153.327754 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -16.628 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -228.144018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.144018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.144018 (E_RNA) where: Base-Base interactions energy: -120.653 where: short stacking energy: -77.085 Base-Backbone interact. energy: 0.908 local terms energy: -108.399175 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -170.058113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.058113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.058113 (E_RNA) where: Base-Base interactions energy: -61.440 where: short stacking energy: -44.424 Base-Backbone interact. energy: -0.439 local terms energy: -108.178695 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: 3.937 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -673.602225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.602225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.602225 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.058 local terms energy: -211.741147 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -648.350980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.350980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.350980 (E_RNA) where: Base-Base interactions energy: -455.138 where: short stacking energy: -197.231 Base-Backbone interact. energy: -0.009 local terms energy: -193.204041 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868163 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -167.906 Base-Backbone interact. energy: 0.680 local terms energy: -189.826663 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -539.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.441322 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -160.501 Base-Backbone interact. energy: 1.150 local terms energy: -165.943500 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -475.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.337365 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -141.779 Base-Backbone interact. energy: 1.844 local terms energy: -149.710523 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -473.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555483 (E_RNA) where: Base-Base interactions energy: -314.619 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.382 local terms energy: -159.317954 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -273.008170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.008170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.008170 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.446 local terms energy: -126.419781 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -313.214602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.214602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214602 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -86.315 Base-Backbone interact. energy: 2.882 local terms energy: -124.026241 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -11.419 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -244.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170111 (E_RNA) where: Base-Base interactions energy: -133.191 where: short stacking energy: -66.119 Base-Backbone interact. energy: 0.062 local terms energy: -111.041561 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -164.434044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.434044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434044 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -59.130 Base-Backbone interact. energy: 4.474 local terms energy: -107.007497 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -657.585567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.585567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.585567 (E_RNA) where: Base-Base interactions energy: -462.175 where: short stacking energy: -202.726 Base-Backbone interact. energy: -0.424 local terms energy: -194.986309 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -643.750005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.750005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.750005 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.814 local terms energy: -201.766311 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -61.988 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -551.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784729 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.344 local terms energy: -189.584426 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -598.868021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868021 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -186.187 Base-Backbone interact. energy: -1.320 local terms energy: -187.835312 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -479.581550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.581550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581550 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.700 local terms energy: -164.131362 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -445.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684568 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.682 local terms energy: -158.619696 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.895 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -321.564561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.564561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564561 (E_RNA) where: Base-Base interactions energy: -179.743 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.389 local terms energy: -141.432809 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -233.834386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.834386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.834386 (E_RNA) where: Base-Base interactions energy: -126.076 where: short stacking energy: -67.683 Base-Backbone interact. energy: 1.333 local terms energy: -109.091996 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -5.712 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -263.077322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.077322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.077322 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -70.936 Base-Backbone interact. energy: -1.164 local terms energy: -129.238580 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -11.099 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: 296 Temperature: 1.350000 Total energy: -178.336966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.336966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.336966 (E_RNA) where: Base-Base interactions energy: -82.876 where: short stacking energy: -54.877 Base-Backbone interact. energy: 1.448 local terms energy: -96.908504 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -680.194632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.194632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.194632 (E_RNA) where: Base-Base interactions energy: -469.782 where: short stacking energy: -203.324 Base-Backbone interact. energy: -0.011 local terms energy: -210.401124 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -655.887734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.887734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.887734 (E_RNA) where: Base-Base interactions energy: -456.526 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.832 local terms energy: -198.529636 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -60.883 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -577.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245843 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.244 local terms energy: -177.100155 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -585.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317382 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -186.914 Base-Backbone interact. energy: -0.844 local terms energy: -185.066796 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -486.132779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.132779 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.542 local terms energy: -168.490898 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -427.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.556777 (E_RNA) where: Base-Base interactions energy: -266.506 where: short stacking energy: -129.906 Base-Backbone interact. energy: 1.862 local terms energy: -162.913274 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -350.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.856407 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -104.287 Base-Backbone interact. energy: -2.227 local terms energy: -144.201686 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -201.472944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.472944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.472944 (E_RNA) where: Base-Base interactions energy: -84.970 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.278 local terms energy: -116.225185 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -177.018620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.018620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.018620 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -50.941 Base-Backbone interact. energy: -1.812 local terms energy: -107.798872 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -181.000231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.000231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.000231 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -51.271 Base-Backbone interact. energy: 1.230 local terms energy: -112.697889 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -657.405256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.405256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.405256 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -201.762 Base-Backbone interact. energy: -0.031 local terms energy: -212.804984 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -59.510 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -666.470469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.470469 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -208.303 Base-Backbone interact. energy: -0.009 local terms energy: -217.547079 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -67.393 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -603.019372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019372 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -179.717 Base-Backbone interact. energy: -0.693 local terms energy: -193.026936 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -54.543 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: 298 Temperature: 1.050000 Total energy: -540.014428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014428 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.342 local terms energy: -166.073521 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -487.572393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572393 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -146.607 Base-Backbone interact. energy: 1.747 local terms energy: -167.894850 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -33.532 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -477.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157698 (E_RNA) where: Base-Base interactions energy: -316.886 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.307 local terms energy: -159.964611 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.246 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -358.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189273 (E_RNA) where: Base-Base interactions energy: -230.108 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.337 local terms energy: -127.743969 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -207.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.060156 (E_RNA) where: Base-Base interactions energy: -86.580 where: short stacking energy: -59.772 Base-Backbone interact. energy: -3.485 local terms energy: -116.995712 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -8.410 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: 298 Temperature: 1.300000 Total energy: -180.577290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577290 (E_RNA) where: Base-Base interactions energy: -49.882 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.657 local terms energy: -130.038458 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -166.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.435501 (E_RNA) where: Base-Base interactions energy: -60.077 where: short stacking energy: -30.423 Base-Backbone interact. energy: 2.347 local terms energy: -108.705650 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: 9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -672.825934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825934 (E_RNA) where: Base-Base interactions energy: -465.882 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.216 local terms energy: -206.728601 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -28.509 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: 299 Temperature: 0.950000 Total energy: -655.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.839813 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -195.908 Base-Backbone interact. energy: -0.015 local terms energy: -214.294208 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -60.369 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -609.642528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642528 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.263 local terms energy: -191.450717 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -557.591797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591797 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -159.077 Base-Backbone interact. energy: -1.255 local terms energy: -185.747988 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -48.472 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -484.923987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923987 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.183 local terms energy: -164.848731 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -447.903790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903790 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.804 local terms energy: -154.232602 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -330.031282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.031282 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -96.413 Base-Backbone interact. energy: -1.197 local terms energy: -134.572178 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -11.149 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: 299 Temperature: 1.250000 Total energy: -212.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688427 (E_RNA) where: Base-Base interactions energy: -95.024 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.302 local terms energy: -117.966691 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -4.008 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -174.919310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.919310 (E_RNA) where: Base-Base interactions energy: -70.793 where: short stacking energy: -69.895 Base-Backbone interact. energy: 0.198 local terms energy: -104.324590 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -225.614934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.614934 (E_RNA) where: Base-Base interactions energy: -128.832 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.588 local terms energy: -96.195821 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -665.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.874966 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -201.319 Base-Backbone interact. energy: -0.136 local terms energy: -213.258176 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -653.574065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.574065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.574065 (E_RNA) where: Base-Base interactions energy: -453.610 where: short stacking energy: -203.852 Base-Backbone interact. energy: -0.732 local terms energy: -199.231875 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -603.611830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611830 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -174.683 Base-Backbone interact. energy: 0.367 local terms energy: -198.762516 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.709 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.029345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029345 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -182.706 Base-Backbone interact. energy: -0.225 local terms energy: -193.350831 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -57.155 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -499.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.959783 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -156.840 Base-Backbone interact. energy: 0.523 local terms energy: -169.650733 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -38.181 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -510.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966233 (E_RNA) where: Base-Base interactions energy: -338.471 where: short stacking energy: -151.047 Base-Backbone interact. energy: -1.332 local terms energy: -171.163217 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -39.748 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -347.664263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.664263 (E_RNA) where: Base-Base interactions energy: -192.523 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.507 local terms energy: -154.634581 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -209.038838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.038838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.038838 (E_RNA) where: Base-Base interactions energy: -102.180 where: short stacking energy: -60.071 Base-Backbone interact. energy: 1.935 local terms energy: -108.793258 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -217.498393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.498393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.498393 (E_RNA) where: Base-Base interactions energy: -110.942 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.470 local terms energy: -106.086065 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -182.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.950631 (E_RNA) where: Base-Base interactions energy: -73.955 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.014 local terms energy: -108.981107 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -674.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.402057 (E_RNA) where: Base-Base interactions energy: -465.548 where: short stacking energy: -213.438 Base-Backbone interact. energy: -0.029 local terms energy: -208.824695 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -654.859142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.859142 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -200.234 Base-Backbone interact. energy: -0.844 local terms energy: -206.358196 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -604.582794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582794 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -193.801 Base-Backbone interact. energy: 0.656 local terms energy: -188.844880 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -28.603 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -559.636730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636730 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.985 local terms energy: -183.063441 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -484.247991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.247991 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -145.459 Base-Backbone interact. energy: 0.092 local terms energy: -159.109543 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -30.237 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -489.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346604 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -136.448 Base-Backbone interact. energy: 0.134 local terms energy: -168.004228 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -32.530 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -331.206802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206802 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.804 local terms energy: -152.794255 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -261.495962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.495962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.495962 (E_RNA) where: Base-Base interactions energy: -133.945 where: short stacking energy: -71.429 Base-Backbone interact. energy: 0.354 local terms energy: -127.904520 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -12.492 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: 301 Temperature: 1.300000 Total energy: -199.747001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.747001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.747001 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.448 local terms energy: -113.504976 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -178.574430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574430 (E_RNA) where: Base-Base interactions energy: -68.847 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.394 local terms energy: -109.334275 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -5.577 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -681.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.366370 (E_RNA) where: Base-Base interactions energy: -471.956 where: short stacking energy: -221.336 Base-Backbone interact. energy: -0.311 local terms energy: -209.099922 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -660.222907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.222907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.222907 (E_RNA) where: Base-Base interactions energy: -456.947 where: short stacking energy: -205.535 Base-Backbone interact. energy: -0.030 local terms energy: -203.245387 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -60.090 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -610.132806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132806 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -197.286 Base-Backbone interact. energy: -0.218 local terms energy: -189.130021 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -57.660 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -553.489267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.489267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489267 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.976 local terms energy: -193.134642 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -484.826513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.826513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826513 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.567 local terms energy: -155.402721 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -477.129908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.129908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.129908 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -141.662 Base-Backbone interact. energy: -1.045 local terms energy: -153.495925 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -316.210038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.210038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210038 (E_RNA) where: Base-Base interactions energy: -177.077 where: short stacking energy: -109.479 Base-Backbone interact. energy: 0.012 local terms energy: -139.145060 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -16.496 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -261.304271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.304271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.304271 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -84.871 Base-Backbone interact. energy: 0.704 local terms energy: -124.568195 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -11.153 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: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -195.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.570449 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -53.653 Base-Backbone interact. energy: -1.026 local terms energy: -118.513807 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -163.597414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.597414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.597414 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -52.316 Base-Backbone interact. energy: 1.232 local terms energy: -109.020478 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: 0.369 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -657.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.036997 (E_RNA) where: Base-Base interactions energy: -461.192 where: short stacking energy: -202.737 Base-Backbone interact. energy: -0.030 local terms energy: -195.814929 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -643.574798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.574798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.574798 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.219 local terms energy: -201.540212 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -609.925216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925216 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -191.114 Base-Backbone interact. energy: -0.266 local terms energy: -196.896458 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -561.311242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311242 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.660 local terms energy: -195.244657 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -472.083447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083447 (E_RNA) where: Base-Base interactions energy: -318.299 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.018 local terms energy: -153.767070 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -453.312012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.312012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.312012 (E_RNA) where: Base-Base interactions energy: -295.869 where: short stacking energy: -139.153 Base-Backbone interact. energy: -1.136 local terms energy: -156.306969 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -338.623731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.623731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.623731 (E_RNA) where: Base-Base interactions energy: -205.272 where: short stacking energy: -102.505 Base-Backbone interact. energy: 0.979 local terms energy: -134.330478 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -188.682831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.682831 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -49.285 Base-Backbone interact. energy: -2.196 local terms energy: -136.447517 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -252.854145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.854145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.854145 (E_RNA) where: Base-Base interactions energy: -127.753 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.934 local terms energy: -124.167429 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -11.595 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -209.916822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.916822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.916822 (E_RNA) where: Base-Base interactions energy: -91.446 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.800 local terms energy: -117.671110 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -652.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.126151 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -208.119 Base-Backbone interact. energy: -2.092 local terms energy: -193.563615 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -67.581 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -648.745715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.745715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.745715 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -193.337 Base-Backbone interact. energy: -0.018 local terms energy: -206.866839 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -606.206549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206549 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -182.136 Base-Backbone interact. energy: -0.791 local terms energy: -196.296873 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -555.190916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190916 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -168.216 Base-Backbone interact. energy: 0.448 local terms energy: -170.263712 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -487.491409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.491409 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -158.432 Base-Backbone interact. energy: 1.540 local terms energy: -171.703747 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -443.570835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.570835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.570835 (E_RNA) where: Base-Base interactions energy: -275.260 where: short stacking energy: -126.372 Base-Backbone interact. energy: 0.617 local terms energy: -168.927478 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -25.429 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -327.320465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.320465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.320465 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.745 local terms energy: -137.730161 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -189.805537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.805537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.805537 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -62.447 Base-Backbone interact. energy: 0.104 local terms energy: -124.888138 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -2.380 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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -284.933744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.933744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.933744 (E_RNA) where: Base-Base interactions energy: -164.965 where: short stacking energy: -67.839 Base-Backbone interact. energy: 0.150 local terms energy: -120.119150 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -9.185 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: 304 Temperature: 1.350000 Total energy: -207.137131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.137131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.137131 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -65.625 Base-Backbone interact. energy: 2.730 local terms energy: -102.156262 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -641.930511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.930511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.930511 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -193.826 Base-Backbone interact. energy: -0.189 local terms energy: -205.602712 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -652.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.805090 (E_RNA) where: Base-Base interactions energy: -453.569 where: short stacking energy: -198.737 Base-Backbone interact. energy: -0.050 local terms energy: -199.185819 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -613.454201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454201 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -184.724 Base-Backbone interact. energy: -1.116 local terms energy: -198.789614 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -555.225193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225193 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.102 local terms energy: -171.007874 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -485.451970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.451970 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -148.121 Base-Backbone interact. energy: -1.021 local terms energy: -156.710795 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -457.053902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.053902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.053902 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -133.128 Base-Backbone interact. energy: 2.384 local terms energy: -156.907437 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -345.086845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086845 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.344 local terms energy: -128.098581 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -313.523275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.523275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.523275 (E_RNA) where: Base-Base interactions energy: -173.724 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.948 local terms energy: -138.851129 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -183.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.118796 (E_RNA) where: Base-Base interactions energy: -63.859 where: short stacking energy: -48.198 Base-Backbone interact. energy: -0.820 local terms energy: -118.438954 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.324 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -187.637512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.637512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.637512 (E_RNA) where: Base-Base interactions energy: -92.861 where: short stacking energy: -66.307 Base-Backbone interact. energy: 2.388 local terms energy: -97.164405 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -652.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.222699 (E_RNA) where: Base-Base interactions energy: -450.041 where: short stacking energy: -197.817 Base-Backbone interact. energy: -1.009 local terms energy: -201.172456 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -654.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.479806 (E_RNA) where: Base-Base interactions energy: -453.976 where: short stacking energy: -191.350 Base-Backbone interact. energy: 0.031 local terms energy: -200.534753 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459212 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.492 local terms energy: -200.348509 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -55.730 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -572.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926982 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.218 local terms energy: -192.968983 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -463.126149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126149 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.059 local terms energy: -156.034621 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -485.903277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903277 (E_RNA) where: Base-Base interactions energy: -316.687 where: short stacking energy: -145.285 Base-Backbone interact. energy: -1.480 local terms energy: -167.735719 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -316.766391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.766391 (E_RNA) where: Base-Base interactions energy: -191.600 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.041 local terms energy: -125.125823 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -264.162476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.162476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.162476 (E_RNA) where: Base-Base interactions energy: -153.522 where: short stacking energy: -71.902 Base-Backbone interact. energy: -1.200 local terms energy: -109.440486 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -192.655526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.655526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.655526 (E_RNA) where: Base-Base interactions energy: -95.312 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.919 local terms energy: -96.423934 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -155.752580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.752580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.752580 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.822 local terms energy: -104.066391 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -648.520142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.520142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.520142 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -196.727 Base-Backbone interact. energy: 5.551 local terms energy: -204.207991 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -662.950139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.950139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.950139 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -202.680 Base-Backbone interact. energy: -0.888 local terms energy: -203.086560 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -58.961 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.020497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020497 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -173.601 Base-Backbone interact. energy: -1.274 local terms energy: -187.572980 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -53.240 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -551.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986082 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.226 local terms energy: -179.667864 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -464.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121378 (E_RNA) where: Base-Base interactions energy: -306.101 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.740 local terms energy: -158.759917 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -487.295400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.295400 (E_RNA) where: Base-Base interactions energy: -324.768 where: short stacking energy: -149.316 Base-Backbone interact. energy: 0.521 local terms energy: -163.048622 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -386.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.456151 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -122.565 Base-Backbone interact. energy: -1.100 local terms energy: -133.221851 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -25.908 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: 307 Temperature: 1.250000 Total energy: -187.171104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.171104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.171104 (E_RNA) where: Base-Base interactions energy: -61.391 where: short stacking energy: -54.697 Base-Backbone interact. energy: -1.016 local terms energy: -124.764070 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -232.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.965133 (E_RNA) where: Base-Base interactions energy: -102.070 where: short stacking energy: -66.560 Base-Backbone interact. energy: 1.024 local terms energy: -131.918628 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -8.053 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -172.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.238497 (E_RNA) where: Base-Base interactions energy: -52.807 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.056 local terms energy: -119.374754 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -668.708942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.708942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.708942 (E_RNA) where: Base-Base interactions energy: -453.114 where: short stacking energy: -206.545 Base-Backbone interact. energy: -0.008 local terms energy: -215.586622 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -65.970 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -643.718721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.718721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.718721 (E_RNA) where: Base-Base interactions energy: -454.070 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.483 local terms energy: -189.165235 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734665 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -182.402 Base-Backbone interact. energy: -0.316 local terms energy: -185.023161 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.729 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -565.045927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045927 (E_RNA) where: Base-Base interactions energy: -383.106 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.525 local terms energy: -181.414261 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -504.838801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838801 (E_RNA) where: Base-Base interactions energy: -333.185 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.268 local terms energy: -171.385681 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -484.854857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854857 (E_RNA) where: Base-Base interactions energy: -326.713 where: short stacking energy: -144.386 Base-Backbone interact. energy: -1.721 local terms energy: -156.420779 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -37.850 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -374.801133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.801133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.801133 (E_RNA) where: Base-Base interactions energy: -232.828 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.358 local terms energy: -141.615177 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -208.441742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.441742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441742 (E_RNA) where: Base-Base interactions energy: -105.623 where: short stacking energy: -61.143 Base-Backbone interact. energy: 4.974 local terms energy: -107.793342 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -189.896089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.896089 (E_RNA) where: Base-Base interactions energy: -73.679 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.181 local terms energy: -116.035613 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -214.686768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.686768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.686768 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -72.537 Base-Backbone interact. energy: 2.368 local terms energy: -94.572841 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -674.023396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.023396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.023396 (E_RNA) where: Base-Base interactions energy: -456.621 where: short stacking energy: -206.948 Base-Backbone interact. energy: 1.244 local terms energy: -218.646567 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -64.957 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -647.691507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.691507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.691507 (E_RNA) where: Base-Base interactions energy: -455.144 where: short stacking energy: -195.932 Base-Backbone interact. energy: -1.102 local terms energy: -191.445963 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -603.532194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.532194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532194 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -180.834 Base-Backbone interact. energy: -0.433 local terms energy: -183.829687 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -548.168003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.168003 (E_RNA) where: Base-Base interactions energy: -367.324 where: short stacking energy: -158.716 Base-Backbone interact. energy: 0.117 local terms energy: -180.960774 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -493.617534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.617534 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -156.252 Base-Backbone interact. energy: -1.924 local terms energy: -164.544309 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -448.483393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483393 (E_RNA) where: Base-Base interactions energy: -294.342 where: short stacking energy: -139.213 Base-Backbone interact. energy: 0.527 local terms energy: -154.668667 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -36.406 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -376.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210212 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -110.817 Base-Backbone interact. energy: 0.738 local terms energy: -146.041226 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -191.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.137579 (E_RNA) where: Base-Base interactions energy: -70.425 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.580 local terms energy: -120.132514 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -198.720624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.720624 (E_RNA) where: Base-Base interactions energy: -97.734 where: short stacking energy: -69.739 Base-Backbone interact. energy: -0.315 local terms energy: -100.671773 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -5.289 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -234.362463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.362463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.362463 (E_RNA) where: Base-Base interactions energy: -111.437 where: short stacking energy: -71.782 Base-Backbone interact. energy: 2.904 local terms energy: -125.829107 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -661.087064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.087064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.087064 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -200.874 Base-Backbone interact. energy: -0.879 local terms energy: -210.363479 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -644.465045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.465045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.465045 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -206.341 Base-Backbone interact. energy: -0.336 local terms energy: -201.802970 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -601.463755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463755 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -187.243 Base-Backbone interact. energy: -1.357 local terms energy: -186.581056 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -559.959521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959521 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.115 local terms energy: -178.472971 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -50.517 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -510.864459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.864459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864459 (E_RNA) where: Base-Base interactions energy: -322.731 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.160 local terms energy: -187.973423 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -435.850688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.850688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.850688 (E_RNA) where: Base-Base interactions energy: -282.964 where: short stacking energy: -127.475 Base-Backbone interact. energy: 1.935 local terms energy: -154.821569 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -23.002 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -387.875759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875759 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.444 local terms energy: -143.907548 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -21.137 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: 310 Temperature: 1.250000 Total energy: -196.456442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.456442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456442 (E_RNA) where: Base-Base interactions energy: -77.384 where: short stacking energy: -72.327 Base-Backbone interact. energy: -0.736 local terms energy: -118.336450 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -241.177672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.177672 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -81.157 Base-Backbone interact. energy: 3.366 local terms energy: -118.628515 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -181.312838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.312838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.312838 (E_RNA) where: Base-Base interactions energy: -66.178 where: short stacking energy: -46.398 Base-Backbone interact. energy: -0.531 local terms energy: -114.603428 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: 2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -658.715262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.715262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.715262 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -196.765 Base-Backbone interact. energy: 0.457 local terms energy: -204.280014 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -651.828000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.828000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.828000 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -199.909 Base-Backbone interact. energy: 0.037 local terms energy: -213.952561 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -60.797 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -612.629139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.629139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629139 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -183.129 Base-Backbone interact. energy: -1.893 local terms energy: -188.313080 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -530.714475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.714475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.714475 (E_RNA) where: Base-Base interactions energy: -351.595 where: short stacking energy: -153.199 Base-Backbone interact. energy: 0.362 local terms energy: -179.481597 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -26.417 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -506.625351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.625351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625351 (E_RNA) where: Base-Base interactions energy: -334.947 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.355 local terms energy: -171.323521 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -461.110594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110594 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.783 local terms energy: -148.869718 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -400.297855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.297855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297855 (E_RNA) where: Base-Base interactions energy: -257.944 where: short stacking energy: -125.027 Base-Backbone interact. energy: 0.105 local terms energy: -142.458888 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -258.919681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.919681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.919681 (E_RNA) where: Base-Base interactions energy: -138.232 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.919 local terms energy: -119.768588 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -16.556 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -201.670527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.670527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.670527 (E_RNA) where: Base-Base interactions energy: -80.828 where: short stacking energy: -68.570 Base-Backbone interact. energy: 1.513 local terms energy: -122.354655 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -10.048 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -171.882689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.882689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.882689 (E_RNA) where: Base-Base interactions energy: -72.111 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.969 local terms energy: -98.802457 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -0.569 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -661.980963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.980963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.980963 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -205.918 Base-Backbone interact. energy: -1.140 local terms energy: -212.698630 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -647.483067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.483067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.483067 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -195.883 Base-Backbone interact. energy: 0.474 local terms energy: -213.905496 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -64.843 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -612.239135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.239135 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -198.092 Base-Backbone interact. energy: -0.395 local terms energy: -179.146056 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -547.066472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066472 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.763 local terms energy: -178.346540 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -43.461 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -513.727889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727889 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.837 local terms energy: -168.788185 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -43.080 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: 312 Temperature: 1.150000 Total energy: -484.437823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.437823 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -148.352 Base-Backbone interact. energy: 0.747 local terms energy: -164.032658 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -385.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652837 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.027 local terms energy: -136.474923 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -292.783856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.783856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.783856 (E_RNA) where: Base-Base interactions energy: -170.961 where: short stacking energy: -80.151 Base-Backbone interact. energy: 2.948 local terms energy: -124.771303 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -13.514 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: 312 Temperature: 1.300000 Total energy: -180.552363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.552363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.552363 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -63.352 Base-Backbone interact. energy: -1.058 local terms energy: -108.730408 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -160.598086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.598086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.598086 (E_RNA) where: Base-Base interactions energy: -54.740 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.743 local terms energy: -105.115482 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: 6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -665.995299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.995299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.995299 (E_RNA) where: Base-Base interactions energy: -455.539 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.128 local terms energy: -210.327470 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -58.862 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -666.615271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.615271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.615271 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -205.637 Base-Backbone interact. energy: -0.193 local terms energy: -208.464620 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.232343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.232343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232343 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.070 local terms energy: -187.831607 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -52.938 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -549.594109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594109 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -175.587 Base-Backbone interact. energy: 0.445 local terms energy: -160.123678 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -516.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546254 (E_RNA) where: Base-Base interactions energy: -331.070 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.256 local terms energy: -185.221017 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -24.968 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -484.482168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482168 (E_RNA) where: Base-Base interactions energy: -323.596 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.130 local terms energy: -160.755996 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.236 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -396.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633358 (E_RNA) where: Base-Base interactions energy: -244.554 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.705 local terms energy: -151.373637 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -345.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.801306 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -98.755 Base-Backbone interact. energy: -1.396 local terms energy: -131.989757 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -185.822034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.822034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.822034 (E_RNA) where: Base-Base interactions energy: -68.753 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.465 local terms energy: -116.603502 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -172.687945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.687945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.687945 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -42.766 Base-Backbone interact. energy: 0.564 local terms energy: -102.580730 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -664.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.259291 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -204.767 Base-Backbone interact. energy: -0.844 local terms energy: -209.499442 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -655.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.757034 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -197.727 Base-Backbone interact. energy: -0.404 local terms energy: -208.376064 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.479009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479009 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -168.273 Base-Backbone interact. energy: -1.535 local terms energy: -168.490139 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -561.636377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636377 (E_RNA) where: Base-Base interactions energy: -382.368 where: short stacking energy: -178.037 Base-Backbone interact. energy: -0.901 local terms energy: -178.367379 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.603 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -492.136767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.136767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136767 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.757 local terms energy: -176.931101 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -35.804 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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -482.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.576950 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -125.832 Base-Backbone interact. energy: -1.145 local terms energy: -165.257007 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -32.858 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -441.608262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.608262 (E_RNA) where: Base-Base interactions energy: -288.301 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.479 local terms energy: -152.828274 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -318.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.398532 (E_RNA) where: Base-Base interactions energy: -197.241 where: short stacking energy: -91.809 Base-Backbone interact. energy: -2.024 local terms energy: -119.133650 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -182.904127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.904127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.904127 (E_RNA) where: Base-Base interactions energy: -75.394 where: short stacking energy: -44.081 Base-Backbone interact. energy: 1.227 local terms energy: -108.737762 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: 5.554 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: 314 Temperature: 1.350000 Total energy: -155.272387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.272387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272387 (E_RNA) where: Base-Base interactions energy: -64.195 where: short stacking energy: -33.536 Base-Backbone interact. energy: 0.038 local terms energy: -91.115435 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: 7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -676.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.322019 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -205.157 Base-Backbone interact. energy: -3.330 local terms energy: -213.845474 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -636.105453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.105453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.105453 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.609 local terms energy: -202.594233 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -61.928 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.344041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344041 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.077 local terms energy: -187.007028 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.452 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -563.211900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211900 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.538 local terms energy: -184.855066 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -510.582538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582538 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.072 local terms energy: -184.230943 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -471.031420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.031420 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.389 local terms energy: -151.981098 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -23.382 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: 315 Temperature: 1.200000 Total energy: -442.369519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.369519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369519 (E_RNA) where: Base-Base interactions energy: -284.661 where: short stacking energy: -118.900 Base-Backbone interact. energy: 0.907 local terms energy: -158.616051 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -337.785348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.785348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.785348 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -106.673 Base-Backbone interact. energy: 4.848 local terms energy: -142.247148 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -187.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.370449 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.701 local terms energy: -114.828199 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -171.810721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.810721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.810721 (E_RNA) where: Base-Base interactions energy: -68.790 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.352 local terms energy: -102.668488 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 7.463 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -661.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.078449 (E_RNA) where: Base-Base interactions energy: -454.880 where: short stacking energy: -194.537 Base-Backbone interact. energy: -0.283 local terms energy: -205.916154 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -663.013421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.013421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.013421 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -195.792 Base-Backbone interact. energy: -0.202 local terms energy: -214.078990 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -62.167 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -598.914434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914434 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.913 local terms energy: -187.810279 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -54.470 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -559.806826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806826 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -177.044 Base-Backbone interact. energy: -0.794 local terms energy: -182.231427 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -472.078270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.078270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078270 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.206 local terms energy: -164.398360 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.456 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -498.870348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.870348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870348 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -143.464 Base-Backbone interact. energy: -1.574 local terms energy: -151.378381 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -440.677415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.677415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.677415 (E_RNA) where: Base-Base interactions energy: -295.024 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.327 local terms energy: -144.326772 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -30.567 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -354.361059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.361059 (E_RNA) where: Base-Base interactions energy: -222.698 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.426 local terms energy: -131.237404 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -173.564385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.564385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.564385 (E_RNA) where: Base-Base interactions energy: -62.899 where: short stacking energy: -59.353 Base-Backbone interact. energy: -0.105 local terms energy: -110.559756 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -1.537 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -157.771601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.771601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771601 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -36.373 Base-Backbone interact. energy: 1.101 local terms energy: -108.275008 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: 5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -651.580851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.580851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.580851 (E_RNA) where: Base-Base interactions energy: -454.432 where: short stacking energy: -191.049 Base-Backbone interact. energy: -1.338 local terms energy: -195.810489 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -664.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.464014 (E_RNA) where: Base-Base interactions energy: -455.976 where: short stacking energy: -203.145 Base-Backbone interact. energy: -0.092 local terms energy: -208.396198 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -63.459 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -610.333470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333470 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -190.464 Base-Backbone interact. energy: -1.241 local terms energy: -194.929693 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -561.301928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.301928 (E_RNA) where: Base-Base interactions energy: -376.555 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.040 local terms energy: -184.706669 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -49.147 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -481.054694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.054694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054694 (E_RNA) where: Base-Base interactions energy: -311.974 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.830 local terms energy: -168.251536 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.988 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -508.165747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165747 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -154.452 Base-Backbone interact. energy: -1.156 local terms energy: -171.382270 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -378.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.477836 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.397 local terms energy: -141.540622 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -345.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.497018 (E_RNA) where: Base-Base interactions energy: -206.946 where: short stacking energy: -93.733 Base-Backbone interact. energy: 1.279 local terms energy: -139.829967 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -202.860450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.860450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.860450 (E_RNA) where: Base-Base interactions energy: -81.845 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.258 local terms energy: -120.757550 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -194.390699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.390699 (E_RNA) where: Base-Base interactions energy: -70.773 where: short stacking energy: -64.615 Base-Backbone interact. energy: 1.063 local terms energy: -124.680144 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -17.394 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -660.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.996891 (E_RNA) where: Base-Base interactions energy: -455.998 where: short stacking energy: -200.581 Base-Backbone interact. energy: 1.455 local terms energy: -206.453949 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -58.244 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: 318 Temperature: 0.950000 Total energy: -662.803608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.803608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.803608 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -205.149 Base-Backbone interact. energy: -0.023 local terms energy: -215.237609 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -62.235 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -570.075071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075071 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -179.867 Base-Backbone interact. energy: 0.126 local terms energy: -198.975211 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -581.185350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185350 (E_RNA) where: Base-Base interactions energy: -399.900 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.417 local terms energy: -180.868425 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -518.043984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.043984 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -157.058 Base-Backbone interact. energy: -2.066 local terms energy: -171.942158 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -464.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.718319 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.085 local terms energy: -159.645508 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.081 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -388.066750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066750 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -101.118 Base-Backbone interact. energy: 0.275 local terms energy: -149.630909 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -332.390274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.390274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390274 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -101.853 Base-Backbone interact. energy: -1.272 local terms energy: -123.847196 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -13.155 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -194.078851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.078851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.078851 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.641 local terms energy: -108.122959 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -181.933585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.933585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.933585 (E_RNA) where: Base-Base interactions energy: -75.922 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.567 local terms energy: -105.444813 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -662.179546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.179546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.179546 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -201.392 Base-Backbone interact. energy: -0.362 local terms energy: -208.857134 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -30.443 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -669.992893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.992893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.992893 (E_RNA) where: Base-Base interactions energy: -465.533 where: short stacking energy: -201.298 Base-Backbone interact. energy: -0.918 local terms energy: -203.542297 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -62.430 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798397 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.647 local terms energy: -191.679089 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.550496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550496 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -194.385 Base-Backbone interact. energy: -0.180 local terms energy: -171.849609 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -544.858955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858955 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -169.772 Base-Backbone interact. energy: 0.764 local terms energy: -169.527953 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -462.912015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.912015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.912015 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.273 local terms energy: -154.760224 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -435.914921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.914921 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -124.226 Base-Backbone interact. energy: 0.406 local terms energy: -146.496684 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -347.654638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.654638 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.722 local terms energy: -125.109760 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -209.093581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.093581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.093581 (E_RNA) where: Base-Base interactions energy: -105.201 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.965 local terms energy: -102.927481 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: 2.048 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -186.057846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.057846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.057846 (E_RNA) where: Base-Base interactions energy: -73.796 where: short stacking energy: -54.755 Base-Backbone interact. energy: -1.221 local terms energy: -111.040812 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: 5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -677.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.304045 (E_RNA) where: Base-Base interactions energy: -462.519 where: short stacking energy: -197.706 Base-Backbone interact. energy: -0.862 local terms energy: -213.923548 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -649.353826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.353826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.353826 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -195.772 Base-Backbone interact. energy: -0.075 local terms energy: -192.983773 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -599.442153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442153 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -177.176 Base-Backbone interact. energy: -1.616 local terms energy: -186.387488 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -28.893 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -555.458955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458955 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -168.446 Base-Backbone interact. energy: -1.331 local terms energy: -178.651571 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -547.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428991 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.069 local terms energy: -172.212680 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -439.751378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.751378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.751378 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.357 local terms energy: -150.275985 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -28.992 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -369.805959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.805959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.805959 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -102.158 Base-Backbone interact. energy: 1.009 local terms energy: -136.349409 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -415.188381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.188381 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -114.873 Base-Backbone interact. energy: -1.746 local terms energy: -120.323876 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -18.230 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: 320 Temperature: 1.300000 Total energy: -212.672051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672051 (E_RNA) where: Base-Base interactions energy: -98.970 where: short stacking energy: -46.599 Base-Backbone interact. energy: -0.267 local terms energy: -113.435254 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -176.665517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.665517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.665517 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -36.762 Base-Backbone interact. energy: 2.586 local terms energy: -112.384774 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: 7.369 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -669.057291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.057291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.057291 (E_RNA) where: Base-Base interactions energy: -458.129 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.590 local terms energy: -210.338376 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -658.235518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.235518 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -199.886 Base-Backbone interact. energy: -0.741 local terms energy: -204.904146 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -612.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397046 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -180.314 Base-Backbone interact. energy: -2.409 local terms energy: -193.773179 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -52.605 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -522.840381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.840381 (E_RNA) where: Base-Base interactions energy: -350.456 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.050 local terms energy: -172.334091 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -540.572335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572335 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -161.030 Base-Backbone interact. energy: -1.013 local terms energy: -174.463178 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -454.559255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.559255 (E_RNA) where: Base-Base interactions energy: -299.475 where: short stacking energy: -123.650 Base-Backbone interact. energy: 0.492 local terms energy: -155.575453 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -344.389828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.389828 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -109.517 Base-Backbone interact. energy: -0.596 local terms energy: -130.259309 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -21.425 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -418.335037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.335037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.335037 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.303 local terms energy: -136.675592 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -276.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.842944 (E_RNA) where: Base-Base interactions energy: -159.739 where: short stacking energy: -79.751 Base-Backbone interact. energy: -1.210 local terms energy: -115.894409 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -14.240 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -159.797945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.797945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.797945 (E_RNA) where: Base-Base interactions energy: -56.028 where: short stacking energy: -42.515 Base-Backbone interact. energy: -3.645 local terms energy: -100.125045 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -660.448455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.448455 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -188.930 Base-Backbone interact. energy: -1.649 local terms energy: -211.998282 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -657.471420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.471420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.471420 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -195.729 Base-Backbone interact. energy: -0.005 local terms energy: -220.588819 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -66.517 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -606.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501154 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -189.268 Base-Backbone interact. energy: -0.547 local terms energy: -191.351889 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -527.443376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443376 (E_RNA) where: Base-Base interactions energy: -365.947 where: short stacking energy: -159.574 Base-Backbone interact. energy: 0.135 local terms energy: -161.631184 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -474.642330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.642330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.642330 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.961 local terms energy: -172.917507 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -520.149757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.149757 (E_RNA) where: Base-Base interactions energy: -353.839 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.159 local terms energy: -166.151191 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -462.487243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487243 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.602 local terms energy: -156.501669 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -23.710 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -317.292236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.292236 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -80.792 Base-Backbone interact. energy: 0.219 local terms energy: -124.723754 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -220.053650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053650 (E_RNA) where: Base-Base interactions energy: -111.019 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.492 local terms energy: -108.542480 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 0.196 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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -180.947636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947636 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -41.543 Base-Backbone interact. energy: -1.118 local terms energy: -109.630711 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: 3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -657.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.712167 (E_RNA) where: Base-Base interactions energy: -458.118 where: short stacking energy: -194.225 Base-Backbone interact. energy: -1.247 local terms energy: -198.346410 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -666.084139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.084139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.084139 (E_RNA) where: Base-Base interactions energy: -451.823 where: short stacking energy: -197.292 Base-Backbone interact. energy: -0.006 local terms energy: -214.254709 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -607.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597881 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.437 local terms energy: -193.528602 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -532.372230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372230 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.472 local terms energy: -163.383367 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -501.701154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701154 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.464 local terms energy: -176.333266 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -522.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511621 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.134 local terms energy: -176.534307 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -485.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.451238 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.658 local terms energy: -161.078339 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -344.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.497318 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.954 local terms energy: -147.930897 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -164.973266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.973266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.973266 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -46.752 Base-Backbone interact. energy: 3.602 local terms energy: -112.581916 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -197.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.083999 (E_RNA) where: Base-Base interactions energy: -84.213 where: short stacking energy: -54.592 Base-Backbone interact. energy: 0.675 local terms energy: -113.545145 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: 2.720 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -668.184065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.184065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.184065 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -204.453 Base-Backbone interact. energy: -0.515 local terms energy: -217.321200 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -61.610 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -656.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.325185 (E_RNA) where: Base-Base interactions energy: -455.872 where: short stacking energy: -204.630 Base-Backbone interact. energy: 1.140 local terms energy: -201.593768 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -608.698006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698006 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.147 local terms energy: -185.338654 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -538.493691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493691 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -163.357 Base-Backbone interact. energy: -1.567 local terms energy: -166.322556 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -527.709976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709976 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.927 local terms energy: -160.476216 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -486.260584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.260584 (E_RNA) where: Base-Base interactions energy: -325.217 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.149 local terms energy: -159.893659 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -32.358 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -454.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.434278 (E_RNA) where: Base-Base interactions energy: -304.067 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.848 local terms energy: -149.518821 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -294.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197637 (E_RNA) where: Base-Base interactions energy: -152.855 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.918 local terms energy: -140.424492 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -197.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.992987 (E_RNA) where: Base-Base interactions energy: -100.276 where: short stacking energy: -62.874 Base-Backbone interact. energy: 4.307 local terms energy: -102.024184 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -163.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.090907 (E_RNA) where: Base-Base interactions energy: -61.621 where: short stacking energy: -44.989 Base-Backbone interact. energy: -1.123 local terms energy: -100.346666 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 6.617 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: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -667.727866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.727866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.727866 (E_RNA) where: Base-Base interactions energy: -453.016 where: short stacking energy: -202.365 Base-Backbone interact. energy: -0.012 local terms energy: -214.700236 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -60.199 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -650.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052079 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -204.985 Base-Backbone interact. energy: -0.394 local terms energy: -206.956218 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -631.053493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.053493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.053493 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -191.982 Base-Backbone interact. energy: -1.562 local terms energy: -190.377075 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -60.231 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -548.569467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569467 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.103 local terms energy: -179.357356 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -495.869588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.869588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869588 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.218 local terms energy: -166.638540 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -33.850 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -503.329359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329359 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.719 local terms energy: -155.472002 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.733 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -431.786377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.786377 (E_RNA) where: Base-Base interactions energy: -279.681 where: short stacking energy: -113.534 Base-Backbone interact. energy: 0.194 local terms energy: -152.298785 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -327.025421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025421 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.349 local terms energy: -143.169995 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -173.518680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.518680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.518680 (E_RNA) where: Base-Base interactions energy: -75.619 where: short stacking energy: -54.608 Base-Backbone interact. energy: 0.456 local terms energy: -98.355721 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: 7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -223.407602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.407602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.407602 (E_RNA) where: Base-Base interactions energy: -121.074 where: short stacking energy: -74.676 Base-Backbone interact. energy: -1.320 local terms energy: -101.013678 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -662.422642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.422642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.422642 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -196.678 Base-Backbone interact. energy: -1.198 local terms energy: -206.022512 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -64.897 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -663.500377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.500377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.500377 (E_RNA) where: Base-Base interactions energy: -458.279 where: short stacking energy: -211.932 Base-Backbone interact. energy: -0.040 local terms energy: -205.181231 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -610.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791036 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -183.744 Base-Backbone interact. energy: -1.957 local terms energy: -191.643253 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.163 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -548.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934039 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -172.158 Base-Backbone interact. energy: -1.201 local terms energy: -165.522084 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -42.903 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -540.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180527 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.413 local terms energy: -163.356099 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.514 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -475.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343858 (E_RNA) where: Base-Base interactions energy: -316.610 where: short stacking energy: -137.948 Base-Backbone interact. energy: -1.025 local terms energy: -157.708500 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -448.470381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470381 (E_RNA) where: Base-Base interactions energy: -289.243 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.936 local terms energy: -158.291682 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -27.291 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -338.165112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.165112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.165112 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -101.880 Base-Backbone interact. energy: 3.159 local terms energy: -133.827418 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -225.799609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.799609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.799609 (E_RNA) where: Base-Base interactions energy: -117.704 where: short stacking energy: -74.859 Base-Backbone interact. energy: -1.200 local terms energy: -106.895911 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -3.515 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: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -173.605535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.605535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.605535 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.219 local terms energy: -105.741871 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -663.979930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.979930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.979930 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -196.931 Base-Backbone interact. energy: -1.495 local terms energy: -215.218307 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -667.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171055 (E_RNA) where: Base-Base interactions energy: -454.853 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.010 local terms energy: -212.307416 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -60.868 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -604.853933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853933 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.397 local terms energy: -201.051708 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -60.424 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -559.252168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252168 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.271 local terms energy: -199.309545 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -527.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442250 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.480 local terms energy: -166.580278 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -40.851 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -464.142413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142413 (E_RNA) where: Base-Base interactions energy: -306.724 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.595 local terms energy: -156.823183 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -442.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.632603 (E_RNA) where: Base-Base interactions energy: -305.465 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.560 local terms energy: -136.607135 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -326.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765421 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -88.925 Base-Backbone interact. energy: 2.162 local terms energy: -126.269420 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -18.097 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -176.828193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828193 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -60.317 Base-Backbone interact. energy: 0.801 local terms energy: -114.772013 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -177.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.315510 (E_RNA) where: Base-Base interactions energy: -81.820 where: short stacking energy: -55.443 Base-Backbone interact. energy: 0.537 local terms energy: -96.031926 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: 0.727 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -670.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.513613 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -206.513 Base-Backbone interact. energy: -0.009 local terms energy: -221.783722 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -64.304 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -648.374824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.374824 (E_RNA) where: Base-Base interactions energy: -452.167 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.022 local terms energy: -196.185631 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -60.872 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -607.316141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316141 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -190.897 Base-Backbone interact. energy: -0.310 local terms energy: -186.369046 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -559.295740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295740 (E_RNA) where: Base-Base interactions energy: -373.829 where: short stacking energy: -162.681 Base-Backbone interact. energy: -1.572 local terms energy: -183.894673 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -548.615616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615616 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.793 local terms energy: -159.430521 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -463.565805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.565805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.565805 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -130.955 Base-Backbone interact. energy: -1.006 local terms energy: -161.303997 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -468.479870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479870 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.673 local terms energy: -151.921719 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -340.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.174565 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -104.480 Base-Backbone interact. energy: 0.000 local terms energy: -142.170963 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -212.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.066441 (E_RNA) where: Base-Base interactions energy: -94.518 where: short stacking energy: -67.797 Base-Backbone interact. energy: -0.242 local terms energy: -117.306019 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -172.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578201 (E_RNA) where: Base-Base interactions energy: -52.998 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.132 local terms energy: -119.448055 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -678.538941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.538941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.538941 (E_RNA) where: Base-Base interactions energy: -475.235 where: short stacking energy: -210.486 Base-Backbone interact. energy: -0.004 local terms energy: -203.300776 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -59.298 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -654.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.650245 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.968 local terms energy: -205.725751 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -25.312 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -619.454451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.454451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.454451 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.459 local terms energy: -210.984829 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -53.483 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.475370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475370 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.831 local terms energy: -176.004729 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.183 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -569.169937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169937 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.419 local terms energy: -180.123281 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -452.841766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.841766 (E_RNA) where: Base-Base interactions energy: -288.071 where: short stacking energy: -119.881 Base-Backbone interact. energy: 0.541 local terms energy: -165.312114 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -436.640439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.640439 (E_RNA) where: Base-Base interactions energy: -288.326 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.493 local terms energy: -147.821051 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -306.446247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.446247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.446247 (E_RNA) where: Base-Base interactions energy: -177.913 where: short stacking energy: -92.011 Base-Backbone interact. energy: 0.033 local terms energy: -128.565639 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -13.930 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: 329 Temperature: 1.300000 Total energy: -217.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621536 (E_RNA) where: Base-Base interactions energy: -95.275 where: short stacking energy: -53.406 Base-Backbone interact. energy: 0.564 local terms energy: -122.910614 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: 3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -168.684311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.684311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.684311 (E_RNA) where: Base-Base interactions energy: -58.131 where: short stacking energy: -51.226 Base-Backbone interact. energy: 0.434 local terms energy: -110.987404 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.530 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -668.679845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.679845 (E_RNA) where: Base-Base interactions energy: -457.589 where: short stacking energy: -199.593 Base-Backbone interact. energy: -0.003 local terms energy: -211.088187 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -648.950369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.950369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.950369 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -202.188 Base-Backbone interact. energy: -0.028 local terms energy: -202.146931 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -594.575968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575968 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -181.965 Base-Backbone interact. energy: -0.476 local terms energy: -172.519978 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.410 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -555.325179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325179 (E_RNA) where: Base-Base interactions energy: -379.534 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.235 local terms energy: -175.555946 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -576.632181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632181 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -182.741 Base-Backbone interact. energy: -0.285 local terms energy: -183.277590 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -448.249560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.249560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.249560 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.660 local terms energy: -155.618758 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -407.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.102281 (E_RNA) where: Base-Base interactions energy: -258.839 where: short stacking energy: -120.864 Base-Backbone interact. energy: 0.220 local terms energy: -148.483392 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -353.561460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.561460 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -101.947 Base-Backbone interact. energy: 1.140 local terms energy: -133.981721 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -234.458854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458854 (E_RNA) where: Base-Base interactions energy: -117.509 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.334 local terms energy: -116.616621 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -178.333774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.333774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.333774 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -54.149 Base-Backbone interact. energy: 0.083 local terms energy: -119.592087 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -1.774 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -664.929451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.929451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.929451 (E_RNA) where: Base-Base interactions energy: -461.621 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.003 local terms energy: -203.305766 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -62.733 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -648.979626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.979626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.979626 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -193.744 Base-Backbone interact. energy: -0.004 local terms energy: -198.820250 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -64.711 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -589.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821032 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.293 local terms energy: -185.979643 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.658638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658638 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.020 local terms energy: -173.661982 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -552.394890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394890 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -170.502 Base-Backbone interact. energy: 2.627 local terms energy: -164.756112 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -475.830070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830070 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -143.325 Base-Backbone interact. energy: 0.806 local terms energy: -148.880379 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -359.415505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.415505 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.820 local terms energy: -130.352077 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -331.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.642922 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.851 local terms energy: -128.000048 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -17.877 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -202.943396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.943396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.943396 (E_RNA) where: Base-Base interactions energy: -99.204 where: short stacking energy: -58.359 Base-Backbone interact. energy: -1.405 local terms energy: -102.334990 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -165.736938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.736938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.736938 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -56.057 Base-Backbone interact. energy: 0.019 local terms energy: -85.842743 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -662.456423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.456423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.456423 (E_RNA) where: Base-Base interactions energy: -460.055 where: short stacking energy: -202.555 Base-Backbone interact. energy: -0.577 local terms energy: -201.824338 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -663.699569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.699569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.699569 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -205.752 Base-Backbone interact. energy: -0.026 local terms energy: -211.135607 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -66.107 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -594.443499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443499 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -183.683 Base-Backbone interact. energy: -0.048 local terms energy: -179.417790 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -53.916 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: 332 Temperature: 1.050000 Total energy: -599.521409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521409 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.272 local terms energy: -180.784282 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -50.545 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -541.105220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105220 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.731 local terms energy: -179.748282 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.194 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -467.231048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.231048 (E_RNA) where: Base-Base interactions energy: -308.521 where: short stacking energy: -121.023 Base-Backbone interact. energy: 1.198 local terms energy: -159.907849 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -366.482676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.482676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.482676 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.645 local terms energy: -135.421626 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -370.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.904578 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -116.921 Base-Backbone interact. energy: 0.281 local terms energy: -151.722655 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -22.664 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -176.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.707976 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -45.488 Base-Backbone interact. energy: -2.142 local terms energy: -107.236235 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: 6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -184.288040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.288040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.288040 (E_RNA) where: Base-Base interactions energy: -58.068 where: short stacking energy: -38.267 Base-Backbone interact. energy: -1.303 local terms energy: -124.917243 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -12.732 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -670.802687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.802687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.802687 (E_RNA) where: Base-Base interactions energy: -467.635 where: short stacking energy: -204.207 Base-Backbone interact. energy: -0.096 local terms energy: -203.070701 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -30.127 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -651.169020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.169020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169020 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -208.295 Base-Backbone interact. energy: -0.010 local terms energy: -193.479137 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -611.813618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.813618 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -192.070 Base-Backbone interact. energy: -0.733 local terms energy: -198.100736 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -55.623 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -597.740246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740246 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -179.529 Base-Backbone interact. energy: -0.597 local terms energy: -178.960032 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.734 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -539.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606843 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -156.793 Base-Backbone interact. energy: -1.971 local terms energy: -173.076806 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -466.402862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.402862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.402862 (E_RNA) where: Base-Base interactions energy: -314.849 where: short stacking energy: -124.014 Base-Backbone interact. energy: 0.291 local terms energy: -151.844630 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -25.493 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: 333 Temperature: 1.200000 Total energy: -397.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.659601 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -108.425 Base-Backbone interact. energy: -1.159 local terms energy: -143.093709 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -373.459244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.459244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.459244 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -119.786 Base-Backbone interact. energy: -0.244 local terms energy: -126.769358 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -26.612 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -175.425470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.425470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.425470 (E_RNA) where: Base-Base interactions energy: -69.229 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.567 local terms energy: -105.629646 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -173.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.996429 (E_RNA) where: Base-Base interactions energy: -59.117 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.341 local terms energy: -114.537666 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -15.466 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -670.855436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.855436 (E_RNA) where: Base-Base interactions energy: -474.169 where: short stacking energy: -216.751 Base-Backbone interact. energy: -0.051 local terms energy: -196.635667 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -665.537780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.537780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537780 (E_RNA) where: Base-Base interactions energy: -461.562 where: short stacking energy: -205.099 Base-Backbone interact. energy: -0.149 local terms energy: -203.826893 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -584.140360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140360 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -183.434 Base-Backbone interact. energy: 0.221 local terms energy: -189.445293 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -562.760876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.760876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760876 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.014 local terms energy: -176.133296 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -530.228917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228917 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -161.172 Base-Backbone interact. energy: 0.800 local terms energy: -175.399659 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -465.257283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.257283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257283 (E_RNA) where: Base-Base interactions energy: -310.843 where: short stacking energy: -117.028 Base-Backbone interact. energy: -3.886 local terms energy: -150.528797 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -413.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.261766 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -121.798 Base-Backbone interact. energy: -0.790 local terms energy: -149.280353 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -356.212786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212786 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.306 local terms energy: -129.220420 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -173.227778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.227778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.227778 (E_RNA) where: Base-Base interactions energy: -62.030 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.803 local terms energy: -110.395103 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -7.587 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: 334 Temperature: 1.350000 Total energy: -186.292828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.292828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.292828 (E_RNA) where: Base-Base interactions energy: -77.814 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.529 local terms energy: -110.007819 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -668.692846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.692846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.692846 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -206.937 Base-Backbone interact. energy: -0.005 local terms energy: -209.265127 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -653.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.519330 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -197.874 Base-Backbone interact. energy: -0.515 local terms energy: -209.597635 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -597.524725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524725 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -185.139 Base-Backbone interact. energy: -0.094 local terms energy: -191.293898 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -546.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771242 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.613 local terms energy: -178.467295 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -534.502898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502898 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -167.283 Base-Backbone interact. energy: -1.536 local terms energy: -164.293471 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -51.058 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -512.409127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.409127 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -140.801 Base-Backbone interact. energy: -1.692 local terms energy: -159.851418 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -399.766759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.766759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.766759 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -137.754 Base-Backbone interact. energy: -1.295 local terms energy: -141.840977 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -362.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018786 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.387 local terms energy: -135.396548 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -174.119343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119343 (E_RNA) where: Base-Base interactions energy: -76.584 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.278 local terms energy: -97.257681 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -3.114 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -186.665779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.665779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.665779 (E_RNA) where: Base-Base interactions energy: -85.142 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.735 local terms energy: -100.788543 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -670.906902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.906902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.906902 (E_RNA) where: Base-Base interactions energy: -461.272 where: short stacking energy: -217.625 Base-Backbone interact. energy: -0.640 local terms energy: -208.995367 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -646.880317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.880317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.880317 (E_RNA) where: Base-Base interactions energy: -455.771 where: short stacking energy: -203.583 Base-Backbone interact. energy: 0.141 local terms energy: -191.250804 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -589.095793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095793 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.032 local terms energy: -189.952007 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.950 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -563.262710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262710 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -167.728 Base-Backbone interact. energy: 0.846 local terms energy: -181.457695 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -533.240073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.240073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240073 (E_RNA) where: Base-Base interactions energy: -359.832 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.060 local terms energy: -173.348590 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.372 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -511.890823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.890823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.890823 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.678 local terms energy: -172.719806 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -22.239 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -407.618933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.618933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618933 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -118.890 Base-Backbone interact. energy: 0.391 local terms energy: -163.205507 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -31.892 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -365.965261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.965261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965261 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.659 local terms energy: -140.630130 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -14.919 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: 336 Temperature: 1.300000 Total energy: -174.678471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.678471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.678471 (E_RNA) where: Base-Base interactions energy: -52.628 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.741 local terms energy: -121.309759 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 2.170 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -187.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.535406 (E_RNA) where: Base-Base interactions energy: -71.573 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.385 local terms energy: -115.577981 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -676.827815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.827815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.827815 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -209.915 Base-Backbone interact. energy: -0.575 local terms energy: -216.333015 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -653.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.915845 (E_RNA) where: Base-Base interactions energy: -457.666 where: short stacking energy: -196.762 Base-Backbone interact. energy: -0.064 local terms energy: -196.185397 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.085545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085545 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -183.414 Base-Backbone interact. energy: 0.905 local terms energy: -192.917064 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -57.229 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -545.068515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068515 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -156.485 Base-Backbone interact. energy: 0.673 local terms energy: -182.547813 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -527.013684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013684 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -146.646 Base-Backbone interact. energy: -1.002 local terms energy: -184.301195 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -505.478861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478861 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.354 local terms energy: -156.651638 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -33.974 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -418.083951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.083951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.083951 (E_RNA) where: Base-Base interactions energy: -257.377 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.614 local terms energy: -160.092519 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -348.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809949 (E_RNA) where: Base-Base interactions energy: -229.162 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.819 local terms energy: -118.828443 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -196.642194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.642194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.642194 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -65.081 Base-Backbone interact. energy: -2.481 local terms energy: -109.120477 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: 5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -166.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.667160 (E_RNA) where: Base-Base interactions energy: -57.390 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.293 local terms energy: -108.984059 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -659.778058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.778058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.778058 (E_RNA) where: Base-Base interactions energy: -451.801 where: short stacking energy: -201.159 Base-Backbone interact. energy: 1.576 local terms energy: -209.553018 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -59.897 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -651.533378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.533378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.533378 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -203.951 Base-Backbone interact. energy: -0.769 local terms energy: -207.199941 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -62.119 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: 338 Temperature: 1.000000 Total energy: -592.386663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386663 (E_RNA) where: Base-Base interactions energy: -399.788 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.519 local terms energy: -192.079355 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -49.175 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -552.078805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078805 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -157.565 Base-Backbone interact. energy: -1.130 local terms energy: -185.990922 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -506.405995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405995 (E_RNA) where: Base-Base interactions energy: -345.688 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.150 local terms energy: -160.567510 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.730463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730463 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.239 local terms energy: -172.234838 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -383.442063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.442063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.442063 (E_RNA) where: Base-Base interactions energy: -246.877 where: short stacking energy: -120.243 Base-Backbone interact. energy: -1.489 local terms energy: -135.075583 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -343.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.072746 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.605 local terms energy: -123.325761 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -13.884 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -179.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.964321 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.499 local terms energy: -121.275954 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 4.872 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: 338 Temperature: 1.350000 Total energy: -168.926372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.926372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.926372 (E_RNA) where: Base-Base interactions energy: -61.931 where: short stacking energy: -51.678 Base-Backbone interact. energy: 2.123 local terms energy: -109.118195 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -664.864281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.864281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.864281 (E_RNA) where: Base-Base interactions energy: -465.034 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.135 local terms energy: -199.695579 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -62.099 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -651.440732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.440732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.440732 (E_RNA) where: Base-Base interactions energy: -453.434 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.427 local terms energy: -197.580258 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.128800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128800 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.941 local terms energy: -182.812904 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -51.891 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -546.442176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442176 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -160.054 Base-Backbone interact. energy: -1.361 local terms energy: -183.104993 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -517.133841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133841 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -154.659 Base-Backbone interact. energy: 0.195 local terms energy: -162.108540 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -482.041268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041268 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -149.485 Base-Backbone interact. energy: 0.284 local terms energy: -162.285141 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -37.321 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -350.429320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429320 (E_RNA) where: Base-Base interactions energy: -215.000 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.397 local terms energy: -135.032005 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -357.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.526190 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -95.268 Base-Backbone interact. energy: 0.232 local terms energy: -134.566318 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -184.965932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.965932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.965932 (E_RNA) where: Base-Base interactions energy: -78.067 where: short stacking energy: -51.548 Base-Backbone interact. energy: 0.181 local terms energy: -107.079563 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -7.066 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -185.227963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.227963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.227963 (E_RNA) where: Base-Base interactions energy: -68.778 where: short stacking energy: -58.082 Base-Backbone interact. energy: -1.079 local terms energy: -115.371173 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.603 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -661.223665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.223665 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -197.427 Base-Backbone interact. energy: -0.836 local terms energy: -218.282402 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -60.294 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -666.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.924191 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -202.126 Base-Backbone interact. energy: -0.009 local terms energy: -220.404213 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485960 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.400 local terms energy: -180.353353 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.069 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -567.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606260 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.455 local terms energy: -187.086259 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -522.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256446 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -139.956 Base-Backbone interact. energy: -1.261 local terms energy: -165.686015 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -479.351386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351386 (E_RNA) where: Base-Base interactions energy: -328.680 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.352 local terms energy: -150.319008 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.932 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -357.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.021139 (E_RNA) where: Base-Base interactions energy: -216.191 where: short stacking energy: -112.605 Base-Backbone interact. energy: 1.520 local terms energy: -142.350398 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -355.532134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.532134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532134 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -111.336 Base-Backbone interact. energy: -1.600 local terms energy: -119.736348 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -193.611123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611123 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.149 local terms energy: -111.716365 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -14.271 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -158.737949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.737949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.737949 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -55.553 Base-Backbone interact. energy: -1.319 local terms energy: -97.796288 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -653.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135205 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -195.644 Base-Backbone interact. energy: -0.012 local terms energy: -212.370837 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -672.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.684610 (E_RNA) where: Base-Base interactions energy: -459.795 where: short stacking energy: -198.845 Base-Backbone interact. energy: -0.295 local terms energy: -212.594760 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -584.142580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142580 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.464 local terms energy: -194.329969 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -565.325127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325127 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.343 local terms energy: -191.643742 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -47.988 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -521.441656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441656 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -150.379 Base-Backbone interact. energy: 5.871 local terms energy: -172.416641 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -38.246 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -491.756638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756638 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -154.483 Base-Backbone interact. energy: 4.418 local terms energy: -150.374816 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -374.436920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.436920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436920 (E_RNA) where: Base-Base interactions energy: -230.225 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.120 local terms energy: -144.092260 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -22.017 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -359.673498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.673498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673498 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.001 local terms energy: -140.525825 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -20.054 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -170.419197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.419197 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.278 local terms energy: -103.605328 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 1.038 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -208.994083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.994083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.994083 (E_RNA) where: Base-Base interactions energy: -100.683 where: short stacking energy: -65.932 Base-Backbone interact. energy: 1.355 local terms energy: -109.666022 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -8.166 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -659.443627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.443627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443627 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -198.802 Base-Backbone interact. energy: -1.018 local terms energy: -201.367703 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -657.455291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.455291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.455291 (E_RNA) where: Base-Base interactions energy: -453.238 where: short stacking energy: -204.882 Base-Backbone interact. energy: -0.241 local terms energy: -203.976731 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -62.499 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.499294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499294 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.322 local terms energy: -188.057863 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -560.347220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347220 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.618 local terms energy: -195.869257 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -519.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852137 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -169.267 Base-Backbone interact. energy: 0.770 local terms energy: -158.523410 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -482.563437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.563437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563437 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.069 local terms energy: -164.870738 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.818 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -372.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377653 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -111.397 Base-Backbone interact. energy: -1.011 local terms energy: -135.380133 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -362.440908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440908 (E_RNA) where: Base-Base interactions energy: -235.517 where: short stacking energy: -111.068 Base-Backbone interact. energy: 0.927 local terms energy: -127.850993 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -230.062744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.062744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.062744 (E_RNA) where: Base-Base interactions energy: -110.542 where: short stacking energy: -65.993 Base-Backbone interact. energy: 0.201 local terms energy: -119.721633 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.420 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: 342 Temperature: 1.350000 Total energy: -159.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.149147 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.764 local terms energy: -103.052597 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -664.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.884631 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -194.121 Base-Backbone interact. energy: -0.688 local terms energy: -207.547279 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -61.332 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -662.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588574 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -200.940 Base-Backbone interact. energy: -0.324 local terms energy: -212.997569 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -61.669 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.109569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.109569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109569 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.370 local terms energy: -184.451162 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -569.327360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327360 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.489 local terms energy: -183.591043 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -29.297 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: 343 Temperature: 1.100000 Total energy: -530.269145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.269145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.269145 (E_RNA) where: Base-Base interactions energy: -355.786 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.192 local terms energy: -174.291487 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -38.826 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -467.960729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.960729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.960729 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.112 local terms energy: -163.802511 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -33.406 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -394.961985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.961985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.961985 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -119.894 Base-Backbone interact. energy: -1.351 local terms energy: -134.927093 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -373.044662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.044662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.044662 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.742 local terms energy: -132.118468 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -172.122510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.122510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.122510 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.409 local terms energy: -107.958418 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -13.215 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -193.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629477 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -58.962 Base-Backbone interact. energy: 0.350 local terms energy: -118.982689 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -672.177089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.177089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.177089 (E_RNA) where: Base-Base interactions energy: -463.378 where: short stacking energy: -210.188 Base-Backbone interact. energy: -0.016 local terms energy: -208.782976 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -658.607792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.607792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.607792 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -197.503 Base-Backbone interact. energy: -2.040 local terms energy: -218.830353 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -65.780 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -610.524714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524714 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -179.839 Base-Backbone interact. energy: -0.420 local terms energy: -199.345727 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -53.870 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -545.647473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647473 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.141 local terms energy: -190.254356 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -44.098 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -513.940654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940654 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -167.337 Base-Backbone interact. energy: 4.343 local terms energy: -156.587586 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -479.766556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766556 (E_RNA) where: Base-Base interactions energy: -319.977 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.672 local terms energy: -159.117781 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -35.762 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -378.348297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348297 (E_RNA) where: Base-Base interactions energy: -238.307 where: short stacking energy: -105.828 Base-Backbone interact. energy: -1.236 local terms energy: -138.806036 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -19.769 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -351.770630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.770630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.770630 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -96.473 Base-Backbone interact. energy: -1.834 local terms energy: -124.742976 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -186.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608734 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.625 local terms energy: -108.940103 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -166.005013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.005013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.005013 (E_RNA) where: Base-Base interactions energy: -73.915 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.759 local terms energy: -91.331563 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -7.325 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -670.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.844013 (E_RNA) where: Base-Base interactions energy: -464.986 where: short stacking energy: -204.883 Base-Backbone interact. energy: -0.293 local terms energy: -205.564895 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -64.708 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -659.836444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.836444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.836444 (E_RNA) where: Base-Base interactions energy: -457.225 where: short stacking energy: -206.786 Base-Backbone interact. energy: -0.247 local terms energy: -202.363859 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -604.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191425 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -185.570 Base-Backbone interact. energy: 0.646 local terms energy: -190.373021 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -537.097174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.097174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.097174 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -167.848 Base-Backbone interact. energy: -1.580 local terms energy: -175.314219 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -541.464979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464979 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.177 local terms energy: -184.432658 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -48.433 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -472.690931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.690931 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.379 local terms energy: -154.849132 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -370.150155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.150155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.150155 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -117.041 Base-Backbone interact. energy: 0.288 local terms energy: -144.210829 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -336.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141713 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -87.290 Base-Backbone interact. energy: -1.519 local terms energy: -120.453573 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -202.025857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.025857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.025857 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.502 local terms energy: -113.701195 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -7.114 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: 345 Temperature: 1.350000 Total energy: -161.325145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.325145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.325145 (E_RNA) where: Base-Base interactions energy: -76.590 where: short stacking energy: -57.854 Base-Backbone interact. energy: 0.291 local terms energy: -85.026785 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: 1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -668.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.139468 (E_RNA) where: Base-Base interactions energy: -473.648 where: short stacking energy: -208.604 Base-Backbone interact. energy: 1.522 local terms energy: -196.013452 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -644.132730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.132730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.132730 (E_RNA) where: Base-Base interactions energy: -451.352 where: short stacking energy: -203.654 Base-Backbone interact. energy: -0.046 local terms energy: -192.734462 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -64.045 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -587.004003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004003 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -180.544 Base-Backbone interact. energy: -1.492 local terms energy: -178.731340 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -550.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455701 (E_RNA) where: Base-Base interactions energy: -372.456 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.067 local terms energy: -177.933209 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -540.833900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833900 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.531 local terms energy: -186.512505 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -454.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.499995 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.365 local terms energy: -167.475438 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -348.126882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126882 (E_RNA) where: Base-Base interactions energy: -206.031 where: short stacking energy: -109.028 Base-Backbone interact. energy: -1.183 local terms energy: -140.912340 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -318.568144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.568144 (E_RNA) where: Base-Base interactions energy: -190.787 where: short stacking energy: -96.871 Base-Backbone interact. energy: 2.214 local terms energy: -129.994649 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.719 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: 346 Temperature: 1.300000 Total energy: -188.157575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157575 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -63.837 Base-Backbone interact. energy: -1.598 local terms energy: -113.905492 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -168.652798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.652798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.652798 (E_RNA) where: Base-Base interactions energy: -65.111 where: short stacking energy: -41.091 Base-Backbone interact. energy: 1.207 local terms energy: -104.748865 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -662.775967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.775967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.775967 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.136 local terms energy: -213.967170 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -649.518412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.518412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.518412 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -187.297 Base-Backbone interact. energy: -1.302 local terms energy: -218.132680 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -32.566 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -606.438302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438302 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.425 local terms energy: -184.503692 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -19.198 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -566.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857085 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.603 local terms energy: -185.484040 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -532.320465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.320465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320465 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.494 local terms energy: -157.715374 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -433.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890408 (E_RNA) where: Base-Base interactions energy: -284.234 where: short stacking energy: -125.729 Base-Backbone interact. energy: 1.276 local terms energy: -150.931919 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -350.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277289 (E_RNA) where: Base-Base interactions energy: -215.078 where: short stacking energy: -103.154 Base-Backbone interact. energy: -0.575 local terms energy: -134.624326 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -16.670 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -291.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279130 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.689 local terms energy: -106.665472 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -1.732 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: 347 Temperature: 1.300000 Total energy: -254.613903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613903 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -81.289 Base-Backbone interact. energy: 3.720 local terms energy: -129.194998 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -178.346103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.346103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.346103 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -53.815 Base-Backbone interact. energy: -0.643 local terms energy: -114.386708 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -669.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.135871 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -206.391 Base-Backbone interact. energy: -0.457 local terms energy: -211.051874 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -656.528824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.528824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.528824 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -199.778 Base-Backbone interact. energy: -1.182 local terms energy: -212.916993 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -604.074190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074190 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.092 local terms energy: -191.722724 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -550.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548948 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.230 local terms energy: -190.896566 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -530.510966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510966 (E_RNA) where: Base-Base interactions energy: -359.718 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.357 local terms energy: -170.435986 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -462.860324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860324 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -136.585 Base-Backbone interact. energy: 0.428 local terms energy: -152.669123 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -34.563 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -324.500270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.500270 (E_RNA) where: Base-Base interactions energy: -191.186 where: short stacking energy: -97.365 Base-Backbone interact. energy: -1.507 local terms energy: -131.807140 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -281.017703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.017703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017703 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.983 local terms energy: -122.540642 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -211.591979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.591979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591979 (E_RNA) where: Base-Base interactions energy: -95.243 where: short stacking energy: -55.965 Base-Backbone interact. energy: -2.190 local terms energy: -114.158664 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -186.091665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.091665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091665 (E_RNA) where: Base-Base interactions energy: -63.078 where: short stacking energy: -58.669 Base-Backbone interact. energy: -1.287 local terms energy: -121.726989 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -675.726048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.726048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.726048 (E_RNA) where: Base-Base interactions energy: -464.248 where: short stacking energy: -198.583 Base-Backbone interact. energy: -0.034 local terms energy: -211.443589 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -660.444738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.444738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.444738 (E_RNA) where: Base-Base interactions energy: -451.488 where: short stacking energy: -191.098 Base-Backbone interact. energy: -0.953 local terms energy: -208.004111 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -62.514 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -603.855909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855909 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.851 local terms energy: -190.643663 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -555.786077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786077 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.051 local terms energy: -187.938227 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -49.305 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: 349 Temperature: 1.100000 Total energy: -560.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767621 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.773 local terms energy: -172.171536 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -464.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.533446 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -134.214 Base-Backbone interact. energy: 1.108 local terms energy: -154.764630 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -323.814424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.814424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.814424 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.362 local terms energy: -142.784686 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -312.764816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764816 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -88.478 Base-Backbone interact. energy: -1.105 local terms energy: -137.763029 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -15.052 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: 349 Temperature: 1.300000 Total energy: -174.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339900 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -41.287 Base-Backbone interact. energy: -1.574 local terms energy: -112.491293 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 11.729 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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -171.975275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.975275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.975275 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -45.278 Base-Backbone interact. energy: -0.383 local terms energy: -113.894307 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 0.479 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -670.048107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.048107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.048107 (E_RNA) where: Base-Base interactions energy: -452.695 where: short stacking energy: -204.788 Base-Backbone interact. energy: -0.303 local terms energy: -217.049649 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -659.756427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.756427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.756427 (E_RNA) where: Base-Base interactions energy: -453.894 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.129 local terms energy: -205.732918 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -599.163306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163306 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -193.602 Base-Backbone interact. energy: -1.494 local terms energy: -181.431456 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -27.055 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -554.151120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151120 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -167.175 Base-Backbone interact. energy: -1.395 local terms energy: -177.395503 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.841 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: 350 Temperature: 1.100000 Total energy: -527.899612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899612 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.427 local terms energy: -187.510854 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -448.393170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.393170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.393170 (E_RNA) where: Base-Base interactions energy: -295.867 where: short stacking energy: -125.730 Base-Backbone interact. energy: 0.834 local terms energy: -153.360362 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -22.641 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -340.572361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.572361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.572361 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.810 local terms energy: -137.159195 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -308.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.785309 (E_RNA) where: Base-Base interactions energy: -195.671 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.870 local terms energy: -112.243914 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -192.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.701841 (E_RNA) where: Base-Base interactions energy: -87.687 where: short stacking energy: -64.887 Base-Backbone interact. energy: 0.824 local terms energy: -105.838815 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -8.784 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: 350 Temperature: 1.350000 Total energy: -213.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.809878 (E_RNA) where: Base-Base interactions energy: -100.733 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.214 local terms energy: -112.862764 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -663.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.115988 (E_RNA) where: Base-Base interactions energy: -460.980 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.089 local terms energy: -202.046999 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -61.178 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -653.309519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.309519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.309519 (E_RNA) where: Base-Base interactions energy: -450.425 where: short stacking energy: -198.666 Base-Backbone interact. energy: -0.017 local terms energy: -202.867518 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -619.752140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.752140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.752140 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -198.747 Base-Backbone interact. energy: 1.060 local terms energy: -197.105846 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -523.211207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211207 (E_RNA) where: Base-Base interactions energy: -348.732 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.043 local terms energy: -174.435893 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -540.069337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069337 (E_RNA) where: Base-Base interactions energy: -375.217 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.446 local terms energy: -164.406329 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -475.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.556096 (E_RNA) where: Base-Base interactions energy: -317.799 where: short stacking energy: -143.194 Base-Backbone interact. energy: -1.300 local terms energy: -156.457313 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.031 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -334.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.844536 (E_RNA) where: Base-Base interactions energy: -194.319 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.319 local terms energy: -140.206213 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -315.113112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.113112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.113112 (E_RNA) where: Base-Base interactions energy: -182.705 where: short stacking energy: -85.060 Base-Backbone interact. energy: 3.729 local terms energy: -136.137092 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -7.130 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -181.253882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.253882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.253882 (E_RNA) where: Base-Base interactions energy: -60.710 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.586 local terms energy: -119.958027 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: 4.893 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -217.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.880718 (E_RNA) where: Base-Base interactions energy: -113.593 where: short stacking energy: -68.181 Base-Backbone interact. energy: 1.451 local terms energy: -105.738618 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -674.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.171271 (E_RNA) where: Base-Base interactions energy: -464.397 where: short stacking energy: -211.577 Base-Backbone interact. energy: -1.561 local terms energy: -208.213190 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -61.916 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -653.300458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.300458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.300458 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -195.339 Base-Backbone interact. energy: -0.046 local terms energy: -205.816205 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -60.575 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -616.532681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532681 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -197.505 Base-Backbone interact. energy: -0.878 local terms energy: -197.995098 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -58.573 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -533.025680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025680 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.064 local terms energy: -187.739235 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -527.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534788 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.348 local terms energy: -167.901699 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -440.096670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.096670 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -125.917 Base-Backbone interact. energy: -1.522 local terms energy: -153.851958 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -321.655153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.655153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.655153 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -102.606 Base-Backbone interact. energy: 0.213 local terms energy: -129.963949 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -307.873895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873895 (E_RNA) where: Base-Base interactions energy: -171.115 where: short stacking energy: -88.093 Base-Backbone interact. energy: -1.119 local terms energy: -135.639176 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -182.861320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.861320 (E_RNA) where: Base-Base interactions energy: -79.907 where: short stacking energy: -55.777 Base-Backbone interact. energy: -1.325 local terms energy: -101.629977 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -0.665 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: 352 Temperature: 1.350000 Total energy: -171.616423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.616423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.616423 (E_RNA) where: Base-Base interactions energy: -86.326 where: short stacking energy: -63.978 Base-Backbone interact. energy: 4.134 local terms energy: -89.425235 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -686.991885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.991885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.991885 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -217.246 Base-Backbone interact. energy: -0.781 local terms energy: -207.237354 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -33.391 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -662.182509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.182509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182509 (E_RNA) where: Base-Base interactions energy: -453.115 where: short stacking energy: -207.796 Base-Backbone interact. energy: -0.333 local terms energy: -208.734580 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -27.255 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -610.668861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.668861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668861 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.141 local terms energy: -198.285115 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -28.073 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -537.259760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.259760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259760 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -167.766 Base-Backbone interact. energy: -1.919 local terms energy: -155.212622 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -531.875494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.875494 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.992 local terms energy: -183.387183 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -439.333777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.333777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.333777 (E_RNA) where: Base-Base interactions energy: -296.447 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.753 local terms energy: -142.133981 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -316.758011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.758011 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -101.641 Base-Backbone interact. energy: -1.142 local terms energy: -134.106523 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -347.071162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.071162 (E_RNA) where: Base-Base interactions energy: -216.702 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.620 local terms energy: -129.749140 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -11.540 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -182.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.855635 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -68.330 Base-Backbone interact. energy: 0.112 local terms energy: -115.375222 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -173.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.149432 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.092 local terms energy: -110.407444 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -665.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.952016 (E_RNA) where: Base-Base interactions energy: -464.484 where: short stacking energy: -200.241 Base-Backbone interact. energy: 0.432 local terms energy: -201.899899 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -61.512 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -651.903629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.903629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.903629 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -203.162 Base-Backbone interact. energy: -1.553 local terms energy: -206.076546 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -64.901 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.770564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770564 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.038 local terms energy: -194.217588 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -26.827 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -524.515889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.515889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515889 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.134 local terms energy: -180.866820 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -545.281811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281811 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.797 local terms energy: -172.417410 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -467.043100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.043100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.043100 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -133.125 Base-Backbone interact. energy: -2.232 local terms energy: -149.290374 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -378.521616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.521616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521616 (E_RNA) where: Base-Base interactions energy: -219.852 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.981 local terms energy: -157.689053 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -310.735156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735156 (E_RNA) where: Base-Base interactions energy: -172.314 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.084 local terms energy: -138.337183 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -176.969630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.969630 (E_RNA) where: Base-Base interactions energy: -60.967 where: short stacking energy: -57.897 Base-Backbone interact. energy: -1.154 local terms energy: -114.848880 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: 2.881 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: 354 Temperature: 1.350000 Total energy: -191.093111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.093111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.093111 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.374 local terms energy: -119.655939 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -670.819548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.819548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.819548 (E_RNA) where: Base-Base interactions energy: -465.213 where: short stacking energy: -208.506 Base-Backbone interact. energy: -0.193 local terms energy: -205.413489 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -62.836 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: 355 Temperature: 0.950000 Total energy: -649.309605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.309605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.309605 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.598 local terms energy: -213.185936 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -615.109248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.109248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.109248 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -179.336 Base-Backbone interact. energy: 0.900 local terms energy: -195.993077 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -53.582 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -559.287589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.287589 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.374 local terms energy: -178.909793 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -533.196395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196395 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.812 local terms energy: -178.889139 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -479.209058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209058 (E_RNA) where: Base-Base interactions energy: -317.089 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.268 local terms energy: -161.852650 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -33.293 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -349.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.869244 (E_RNA) where: Base-Base interactions energy: -203.817 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.949 local terms energy: -145.103320 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -328.867195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.867195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.867195 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.092 local terms energy: -131.231185 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -183.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.082859 (E_RNA) where: Base-Base interactions energy: -67.067 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.325 local terms energy: -115.690796 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -161.962367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.962367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.962367 (E_RNA) where: Base-Base interactions energy: -51.992 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.884 local terms energy: -109.086545 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: 7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -661.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.960547 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -198.128 Base-Backbone interact. energy: 0.935 local terms energy: -209.041083 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -54.590 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -645.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819366 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.048 local terms energy: -202.401099 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -623.062856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.062856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.062856 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -185.737 Base-Backbone interact. energy: -0.115 local terms energy: -202.804112 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -559.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261050 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.439 local terms energy: -185.127295 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -548.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705346 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -173.215 Base-Backbone interact. energy: -2.844 local terms energy: -192.921665 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -54.225 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -463.914034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914034 (E_RNA) where: Base-Base interactions energy: -317.640 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.208 local terms energy: -146.066591 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -27.603 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -340.679113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.679113 (E_RNA) where: Base-Base interactions energy: -189.705 where: short stacking energy: -107.784 Base-Backbone interact. energy: 0.211 local terms energy: -151.185702 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -21.945 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -311.749729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.749729 (E_RNA) where: Base-Base interactions energy: -177.950 where: short stacking energy: -81.333 Base-Backbone interact. energy: 1.288 local terms energy: -135.087359 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -11.124 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -173.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.683271 (E_RNA) where: Base-Base interactions energy: -73.606 where: short stacking energy: -52.076 Base-Backbone interact. energy: -2.322 local terms energy: -97.755460 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -8.323 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -162.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768888 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.540 local terms energy: -95.831890 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: 17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -667.232683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.232683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232683 (E_RNA) where: Base-Base interactions energy: -458.696 where: short stacking energy: -197.717 Base-Backbone interact. energy: -0.107 local terms energy: -208.429578 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -626.255053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.255053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.255053 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -201.484 Base-Backbone interact. energy: -0.204 local terms energy: -192.396239 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -55.226 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -628.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.787165 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -192.090 Base-Backbone interact. energy: -0.048 local terms energy: -205.963581 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -578.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284024 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -174.021 Base-Backbone interact. energy: -1.417 local terms energy: -187.924334 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -28.384 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -533.790533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790533 (E_RNA) where: Base-Base interactions energy: -341.813 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.388 local terms energy: -191.590068 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -473.177095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.177095 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -146.634 Base-Backbone interact. energy: -1.358 local terms energy: -167.128912 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -362.598017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.598017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.598017 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.610 local terms energy: -140.366344 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -313.436646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.436646 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -97.739 Base-Backbone interact. energy: -1.668 local terms energy: -118.343859 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -206.696449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696449 (E_RNA) where: Base-Base interactions energy: -90.871 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.760 local terms energy: -115.065063 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -165.300084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.300084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.300084 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.636 local terms energy: -120.938342 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -672.822438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.822438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.822438 (E_RNA) where: Base-Base interactions energy: -465.718 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.327 local terms energy: -206.777408 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -641.745252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.745252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.745252 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.560 local terms energy: -203.326988 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -632.940428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.940428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.940428 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -193.829 Base-Backbone interact. energy: -2.748 local terms energy: -196.037961 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -601.612063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612063 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.765 local terms energy: -193.572827 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -529.210401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.210401 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.180 local terms energy: -176.924778 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -471.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.185879 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.658 local terms energy: -158.223596 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -355.504776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.504776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.504776 (E_RNA) where: Base-Base interactions energy: -213.122 where: short stacking energy: -111.240 Base-Backbone interact. energy: -1.165 local terms energy: -141.217721 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -22.121 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -351.050158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.050158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.050158 (E_RNA) where: Base-Base interactions energy: -221.297 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.565 local terms energy: -129.188895 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -24.693 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -182.927100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.927100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.927100 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -37.569 Base-Backbone interact. energy: 0.546 local terms energy: -110.527888 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: 7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -207.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.764626 (E_RNA) where: Base-Base interactions energy: -93.585 where: short stacking energy: -61.153 Base-Backbone interact. energy: -1.065 local terms energy: -113.114128 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -666.115206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.115206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.115206 (E_RNA) where: Base-Base interactions energy: -459.209 where: short stacking energy: -208.520 Base-Backbone interact. energy: -0.020 local terms energy: -206.886274 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -633.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.448607 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.349 local terms energy: -198.064743 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -54.888 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -632.998636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.998636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.998636 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.233 local terms energy: -189.730740 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -600.487460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487460 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -192.832 Base-Backbone interact. energy: -1.370 local terms energy: -200.646109 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -556.428543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428543 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -180.219 Base-Backbone interact. energy: -0.148 local terms energy: -178.082415 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.661 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -471.283904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283904 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.447 local terms energy: -151.665373 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -359.953519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.953519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.953519 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -99.925 Base-Backbone interact. energy: 0.723 local terms energy: -134.484962 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -11.751 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -366.951794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951794 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.461 local terms energy: -130.549184 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -23.710 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -218.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.199259 (E_RNA) where: Base-Base interactions energy: -94.623 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.889 local terms energy: -122.687046 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.731 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -191.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.444446 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -59.099 Base-Backbone interact. energy: 1.128 local terms energy: -115.308259 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -676.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.442178 (E_RNA) where: Base-Base interactions energy: -473.043 where: short stacking energy: -214.168 Base-Backbone interact. energy: -1.297 local terms energy: -202.102343 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -640.710081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.710081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.710081 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.788 local terms energy: -207.484659 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -59.375 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -643.397513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.397513 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -192.499 Base-Backbone interact. energy: -0.281 local terms energy: -194.647376 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -595.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325677 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -188.401 Base-Backbone interact. energy: -0.291 local terms energy: -189.357290 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -535.506138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.506138 (E_RNA) where: Base-Base interactions energy: -356.545 where: short stacking energy: -165.708 Base-Backbone interact. energy: -2.345 local terms energy: -176.616089 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -449.862343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862343 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.454 local terms energy: -133.582101 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -19.524 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -384.951292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951292 (E_RNA) where: Base-Base interactions energy: -246.544 where: short stacking energy: -102.592 Base-Backbone interact. energy: 0.068 local terms energy: -138.475253 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -345.584573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.584573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.584573 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -99.908 Base-Backbone interact. energy: 1.352 local terms energy: -140.450368 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -24.378 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -239.194677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194677 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -93.895 Base-Backbone interact. energy: 1.071 local terms energy: -113.178356 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -158.797999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.797999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.797999 (E_RNA) where: Base-Base interactions energy: -62.107 where: short stacking energy: -53.062 Base-Backbone interact. energy: -1.254 local terms energy: -95.436924 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: 3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -678.779758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.779758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.779758 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.599 local terms energy: -207.934371 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -659.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.365176 (E_RNA) where: Base-Base interactions energy: -451.729 where: short stacking energy: -196.190 Base-Backbone interact. energy: -0.013 local terms energy: -207.623323 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -64.664 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -605.065625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065625 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.310 local terms energy: -195.479625 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -51.871 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -550.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561508 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.363 local terms energy: -176.321699 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -583.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034026 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.902 local terms energy: -181.359611 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -51.897 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -421.878554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.878554 (E_RNA) where: Base-Base interactions energy: -260.760 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.080 local terms energy: -161.038453 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -31.003 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -438.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.898128 (E_RNA) where: Base-Base interactions energy: -282.365 where: short stacking energy: -122.053 Base-Backbone interact. energy: -1.010 local terms energy: -155.523794 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -233.335810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335810 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.798 local terms energy: -101.704446 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: 6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -303.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.654350 (E_RNA) where: Base-Base interactions energy: -182.251 where: short stacking energy: -91.633 Base-Backbone interact. energy: 6.408 local terms energy: -127.811064 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -184.051851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.051851 (E_RNA) where: Base-Base interactions energy: -83.388 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.346 local terms energy: -100.317612 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -5.699 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -669.118210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.118210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.118210 (E_RNA) where: Base-Base interactions energy: -456.321 where: short stacking energy: -198.264 Base-Backbone interact. energy: -0.092 local terms energy: -212.704593 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.461 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: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -660.138332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.138332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.138332 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -209.717 Base-Backbone interact. energy: -0.277 local terms energy: -211.758498 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -607.846869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846869 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -190.856 Base-Backbone interact. energy: -0.143 local terms energy: -186.787888 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -53.216 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -558.596440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596440 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -178.446 Base-Backbone interact. energy: -0.148 local terms energy: -183.553675 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -55.472 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: 362 Temperature: 1.100000 Total energy: -582.382781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382781 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.827 local terms energy: -188.293715 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -49.071 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -418.667526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.667526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.667526 (E_RNA) where: Base-Base interactions energy: -256.523 where: short stacking energy: -126.322 Base-Backbone interact. energy: -1.127 local terms energy: -161.016753 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -428.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.683141 (E_RNA) where: Base-Base interactions energy: -283.077 where: short stacking energy: -125.650 Base-Backbone interact. energy: -2.266 local terms energy: -143.339897 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -207.423437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.423437 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.215 local terms energy: -110.199266 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -1.926 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -298.460676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.460676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.460676 (E_RNA) where: Base-Base interactions energy: -168.663 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.004 local terms energy: -129.801390 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -181.648945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.648945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.648945 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.576 local terms energy: -104.001230 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: 2.896 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -667.544313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.544313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.544313 (E_RNA) where: Base-Base interactions energy: -469.773 where: short stacking energy: -207.165 Base-Backbone interact. energy: -0.871 local terms energy: -196.900119 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -658.992356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.992356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.992356 (E_RNA) where: Base-Base interactions energy: -455.455 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.310 local terms energy: -203.226994 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -607.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319634 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -179.125 Base-Backbone interact. energy: -1.003 local terms energy: -195.083171 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -616.153488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.153488 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.224 local terms energy: -202.162305 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -57.565 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -548.821936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.821936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821936 (E_RNA) where: Base-Base interactions energy: -362.292 where: short stacking energy: -177.856 Base-Backbone interact. energy: 2.469 local terms energy: -188.998340 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -442.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474366 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.837 local terms energy: -157.516886 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -28.307 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: 363 Temperature: 1.200000 Total energy: -401.034262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.034262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.034262 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -125.607 Base-Backbone interact. energy: -1.800 local terms energy: -141.322125 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -297.089573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089573 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -95.240 Base-Backbone interact. energy: 1.816 local terms energy: -131.126839 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -175.674754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.674754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.674754 (E_RNA) where: Base-Base interactions energy: -73.036 where: short stacking energy: -47.772 Base-Backbone interact. energy: -0.419 local terms energy: -102.219577 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: 1.577 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -181.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.090124 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -62.035 Base-Backbone interact. energy: 0.643 local terms energy: -115.165311 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.818 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -645.507044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.507044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.507044 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -198.666 Base-Backbone interact. energy: 0.007 local terms energy: -200.593070 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -650.955453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.955453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.955453 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.898 local terms energy: -215.916650 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413851 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -191.893 Base-Backbone interact. energy: -0.516 local terms energy: -183.842955 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -601.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763971 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -188.281 Base-Backbone interact. energy: -0.193 local terms energy: -192.967860 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -486.352369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.352369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352369 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.570 local terms energy: -170.233784 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -521.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.598299 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.238 local terms energy: -176.228662 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.454 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -376.111415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.111415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.111415 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.979 local terms energy: -139.329235 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -19.093 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -314.274211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.274211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274211 (E_RNA) where: Base-Base interactions energy: -180.677 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.715 local terms energy: -132.882165 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -215.480075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.480075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.480075 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -55.223 Base-Backbone interact. energy: 0.900 local terms energy: -125.551750 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -170.838374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.838374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.838374 (E_RNA) where: Base-Base interactions energy: -76.200 where: short stacking energy: -59.610 Base-Backbone interact. energy: 0.168 local terms energy: -94.805680 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -662.748361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.748361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.748361 (E_RNA) where: Base-Base interactions energy: -456.540 where: short stacking energy: -198.589 Base-Backbone interact. energy: -0.047 local terms energy: -206.160747 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -33.448 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -652.373208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.373208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.373208 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -196.350 Base-Backbone interact. energy: 0.453 local terms energy: -214.115960 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -590.648013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648013 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -192.029 Base-Backbone interact. energy: -0.284 local terms energy: -186.207490 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -49.828 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -577.458741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458741 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -162.590 Base-Backbone interact. energy: -1.850 local terms energy: -191.499848 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -504.914176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.914176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.914176 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -153.199 Base-Backbone interact. energy: 0.054 local terms energy: -180.782578 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -24.424 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -531.722309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722309 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.562 local terms energy: -178.015921 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -44.844 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -389.357773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357773 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.467 local terms energy: -151.768092 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -31.227 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -332.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842912 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -104.931 Base-Backbone interact. energy: -1.187 local terms energy: -142.234890 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -175.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.735876 (E_RNA) where: Base-Base interactions energy: -80.711 where: short stacking energy: -49.181 Base-Backbone interact. energy: 5.146 local terms energy: -100.171010 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -179.401729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.401729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.401729 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.972 local terms energy: -115.090213 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -667.367121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.367121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.367121 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.964 local terms energy: -210.014364 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -645.687263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.687263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.687263 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -209.567 Base-Backbone interact. energy: -0.237 local terms energy: -200.696297 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -604.962709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962709 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -178.786 Base-Backbone interact. energy: -0.407 local terms energy: -194.506380 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -56.293 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -570.531282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531282 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -178.721 Base-Backbone interact. energy: 0.331 local terms energy: -170.338799 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -523.958280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958280 (E_RNA) where: Base-Base interactions energy: -372.046 where: short stacking energy: -155.920 Base-Backbone interact. energy: 0.174 local terms energy: -152.085765 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -16.829 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -476.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.839009 (E_RNA) where: Base-Base interactions energy: -308.680 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.800 local terms energy: -167.359013 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -39.407 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -394.457259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.457259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457259 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.418 local terms energy: -137.408306 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -320.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.579508 (E_RNA) where: Base-Base interactions energy: -185.783 where: short stacking energy: -101.645 Base-Backbone interact. energy: -1.165 local terms energy: -133.631035 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -16.865 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -233.300339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.300339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.300339 (E_RNA) where: Base-Base interactions energy: -113.704 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.853 local terms energy: -118.743896 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -204.835202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835202 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -50.208 Base-Backbone interact. energy: -1.720 local terms energy: -115.971729 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -672.642804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.642804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642804 (E_RNA) where: Base-Base interactions energy: -471.952 where: short stacking energy: -202.551 Base-Backbone interact. energy: -0.141 local terms energy: -200.549454 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -61.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -647.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.656778 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -193.040 Base-Backbone interact. energy: 2.825 local terms energy: -200.245930 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -30.449 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -606.699898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699898 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -196.822 Base-Backbone interact. energy: 0.004 local terms energy: -185.350080 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -53.336 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -586.922480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922480 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -177.513 Base-Backbone interact. energy: -1.320 local terms energy: -173.546788 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -540.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264727 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.420 local terms energy: -159.136336 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.604 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -364.562403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562403 (E_RNA) where: Base-Base interactions energy: -219.138 where: short stacking energy: -120.043 Base-Backbone interact. energy: 1.278 local terms energy: -146.702268 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -443.838064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.838064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.838064 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -130.577 Base-Backbone interact. energy: 0.014 local terms energy: -149.205950 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -322.502062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.502062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.502062 (E_RNA) where: Base-Base interactions energy: -176.527 where: short stacking energy: -92.495 Base-Backbone interact. energy: -1.058 local terms energy: -144.917440 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -248.548726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.548726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.548726 (E_RNA) where: Base-Base interactions energy: -123.656 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.245 local terms energy: -124.648153 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -7.864 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -178.125608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.125608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.125608 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -57.631 Base-Backbone interact. energy: -1.076 local terms energy: -105.973646 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -6.569 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -659.375423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.375423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.375423 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -203.162 Base-Backbone interact. energy: -0.007 local terms energy: -209.847654 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -644.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.441971 (E_RNA) where: Base-Base interactions energy: -449.938 where: short stacking energy: -202.810 Base-Backbone interact. energy: -0.050 local terms energy: -194.453241 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -64.099 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -565.729546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729546 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.828 local terms energy: -179.734294 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.064575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064575 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -178.027 Base-Backbone interact. energy: 0.007 local terms energy: -180.712557 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -537.363428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363428 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.238 local terms energy: -173.070448 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -43.209 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -371.502422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502422 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.833 local terms energy: -152.030341 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -457.216780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.216780 (E_RNA) where: Base-Base interactions energy: -318.110 where: short stacking energy: -124.921 Base-Backbone interact. energy: -1.463 local terms energy: -137.644138 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -25.477 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -381.027567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027567 (E_RNA) where: Base-Base interactions energy: -235.545 where: short stacking energy: -110.716 Base-Backbone interact. energy: 1.074 local terms energy: -146.556005 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -189.726133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.726133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.726133 (E_RNA) where: Base-Base interactions energy: -72.556 where: short stacking energy: -68.302 Base-Backbone interact. energy: 0.010 local terms energy: -117.180634 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -1.577 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -228.317861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.317861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.317861 (E_RNA) where: Base-Base interactions energy: -114.988 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.385 local terms energy: -112.944593 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -660.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.622132 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -208.209 Base-Backbone interact. energy: -0.025 local terms energy: -196.894517 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -653.772377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.772377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.772377 (E_RNA) where: Base-Base interactions energy: -449.438 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.096 local terms energy: -204.238569 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -573.441479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441479 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.166 local terms energy: -192.185001 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -576.929962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929962 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.741 local terms energy: -174.114337 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -537.955733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.955733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955733 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.549 local terms energy: -172.142438 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -471.547754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.547754 (E_RNA) where: Base-Base interactions energy: -319.796 where: short stacking energy: -133.159 Base-Backbone interact. energy: -1.352 local terms energy: -150.399388 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -31.529 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -380.788830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788830 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.279 local terms energy: -147.305612 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -376.354385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.354385 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.897 local terms energy: -143.597169 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -17.455 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -190.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.000190 (E_RNA) where: Base-Base interactions energy: -78.642 where: short stacking energy: -55.209 Base-Backbone interact. energy: -1.464 local terms energy: -109.893843 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -0.455 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -221.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.986348 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -54.424 Base-Backbone interact. energy: 0.305 local terms energy: -109.258588 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: 5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -674.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.605653 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -201.049 Base-Backbone interact. energy: -1.704 local terms energy: -222.827803 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -32.701 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -674.306522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.306522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.306522 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -203.188 Base-Backbone interact. energy: -0.049 local terms energy: -207.806653 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -587.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053703 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -178.439 Base-Backbone interact. energy: -1.222 local terms energy: -190.841106 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -52.511 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.507824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507824 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.785 local terms energy: -187.741224 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -532.052776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.052776 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.069 local terms energy: -165.841662 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -430.800282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.800282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800282 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.577 local terms energy: -139.788832 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -397.121713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.121713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.121713 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -121.768 Base-Backbone interact. energy: 0.120 local terms energy: -148.889978 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -348.853008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853008 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.837 local terms energy: -138.736036 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -21.605 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -243.903836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.903836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.903836 (E_RNA) where: Base-Base interactions energy: -123.975 where: short stacking energy: -70.957 Base-Backbone interact. energy: -1.183 local terms energy: -118.745478 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -178.075176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.075176 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.698 local terms energy: -117.178766 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -668.456022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.456022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.456022 (E_RNA) where: Base-Base interactions energy: -461.969 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.101 local terms energy: -206.386124 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -62.489 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -643.558177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.558177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.558177 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -188.777 Base-Backbone interact. energy: -0.404 local terms energy: -199.887012 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -54.638 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.524873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524873 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.707 local terms energy: -181.212402 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.938 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.130077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130077 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -173.527 Base-Backbone interact. energy: -1.110 local terms energy: -193.375745 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -537.433925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433925 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.003 local terms energy: -170.924014 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.427 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -452.914947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914947 (E_RNA) where: Base-Base interactions energy: -282.925 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.492 local terms energy: -169.497788 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -396.780723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.780723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.780723 (E_RNA) where: Base-Base interactions energy: -253.465 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.469 local terms energy: -142.847295 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -342.315122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.315122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.315122 (E_RNA) where: Base-Base interactions energy: -222.111 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.268 local terms energy: -119.936238 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -263.198152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.198152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.198152 (E_RNA) where: Base-Base interactions energy: -131.579 where: short stacking energy: -62.981 Base-Backbone interact. energy: -1.454 local terms energy: -130.165824 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -4.408 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: 371 Temperature: 1.350000 Total energy: -156.012860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.012860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.012860 (E_RNA) where: Base-Base interactions energy: -52.262 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.673 local terms energy: -103.078006 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -679.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.135099 (E_RNA) where: Base-Base interactions energy: -473.296 where: short stacking energy: -206.851 Base-Backbone interact. energy: -0.366 local terms energy: -205.473453 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -654.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.118662 (E_RNA) where: Base-Base interactions energy: -457.205 where: short stacking energy: -200.398 Base-Backbone interact. energy: -0.012 local terms energy: -196.901299 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -63.611 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.178742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178742 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.502 local terms energy: -192.170667 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -580.384394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.384394 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -176.181 Base-Backbone interact. energy: 0.442 local terms energy: -174.270097 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -520.786378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786378 (E_RNA) where: Base-Base interactions energy: -348.713 where: short stacking energy: -157.912 Base-Backbone interact. energy: 1.036 local terms energy: -173.109674 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -451.908458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.908458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908458 (E_RNA) where: Base-Base interactions energy: -285.802 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.936 local terms energy: -165.170627 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -368.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.323470 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.324 local terms energy: -128.294884 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -335.655819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655819 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -98.878 Base-Backbone interact. energy: -1.064 local terms energy: -126.095487 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -266.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.771116 (E_RNA) where: Base-Base interactions energy: -157.964 where: short stacking energy: -82.217 Base-Backbone interact. energy: 1.151 local terms energy: -109.957908 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -176.170951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.170951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.170951 (E_RNA) where: Base-Base interactions energy: -78.345 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.950 local terms energy: -96.875955 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -678.972593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.972593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.972593 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.815 local terms energy: -210.996523 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -667.836855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.836855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.836855 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.596 local terms energy: -207.508530 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -64.321 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.175064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175064 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.046 local terms energy: -180.644155 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -599.333409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333409 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -197.318 Base-Backbone interact. energy: -0.969 local terms energy: -179.021759 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -54.733 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -522.285097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285097 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.335 local terms energy: -167.571252 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -30.252 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -445.140905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.140905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.140905 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -136.939 Base-Backbone interact. energy: -2.067 local terms energy: -159.884154 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -398.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.592003 (E_RNA) where: Base-Base interactions energy: -251.593 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.323 local terms energy: -146.675516 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -30.892 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -338.314083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314083 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.772 local terms energy: -131.789267 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -221.875451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.875451 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.704 local terms energy: -118.722892 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: 9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -178.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716465 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -62.387 Base-Backbone interact. energy: -0.392 local terms energy: -103.755548 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -12.666 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -662.985326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985326 (E_RNA) where: Base-Base interactions energy: -461.469 where: short stacking energy: -206.582 Base-Backbone interact. energy: -0.764 local terms energy: -200.752471 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -63.182 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -662.400416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.400416 (E_RNA) where: Base-Base interactions energy: -453.854 where: short stacking energy: -207.875 Base-Backbone interact. energy: -1.343 local terms energy: -207.203350 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -60.308 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -617.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.093934 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -192.728 Base-Backbone interact. energy: -0.399 local terms energy: -200.456891 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -576.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835583 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.226 local terms energy: -167.600507 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -531.242894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.242894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.242894 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.648 local terms energy: -176.487361 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -40.431 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -424.911702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.911702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.911702 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.079 local terms energy: -159.920090 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -371.993966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993966 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -115.982 Base-Backbone interact. energy: 2.132 local terms energy: -150.529169 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -290.078698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078698 (E_RNA) where: Base-Base interactions energy: -175.844 where: short stacking energy: -75.412 Base-Backbone interact. energy: 2.440 local terms energy: -116.674508 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.342 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -239.813664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.813664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.813664 (E_RNA) where: Base-Base interactions energy: -113.312 where: short stacking energy: -69.487 Base-Backbone interact. energy: -1.380 local terms energy: -125.121421 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -178.713186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.713186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.713186 (E_RNA) where: Base-Base interactions energy: -75.696 where: short stacking energy: -54.299 Base-Backbone interact. energy: 3.997 local terms energy: -107.014581 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -667.707932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.707932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.707932 (E_RNA) where: Base-Base interactions energy: -455.220 where: short stacking energy: -205.052 Base-Backbone interact. energy: -1.256 local terms energy: -211.231545 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -630.011044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.011044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.011044 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -192.979 Base-Backbone interact. energy: -0.611 local terms energy: -204.611275 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -655.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.685617 (E_RNA) where: Base-Base interactions energy: -450.128 where: short stacking energy: -207.467 Base-Backbone interact. energy: -0.302 local terms energy: -205.255895 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -579.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092967 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -178.510 Base-Backbone interact. energy: -1.072 local terms energy: -178.584817 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -547.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502824 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.189 local terms energy: -183.413975 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -46.425 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -441.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469018 (E_RNA) where: Base-Base interactions energy: -293.962 where: short stacking energy: -141.755 Base-Backbone interact. energy: 0.105 local terms energy: -147.611730 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -376.265341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.265341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.265341 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.357 local terms energy: -154.026427 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -28.529 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -321.232068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.232068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.232068 (E_RNA) where: Base-Base interactions energy: -187.566 where: short stacking energy: -114.658 Base-Backbone interact. energy: 0.171 local terms energy: -133.836675 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -232.931244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.931244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.931244 (E_RNA) where: Base-Base interactions energy: -119.674 where: short stacking energy: -73.631 Base-Backbone interact. energy: 9.444 local terms energy: -122.701513 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -175.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.500423 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -67.457 Base-Backbone interact. energy: 1.512 local terms energy: -100.306490 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -674.599237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.599237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.599237 (E_RNA) where: Base-Base interactions energy: -459.530 where: short stacking energy: -210.670 Base-Backbone interact. energy: -0.005 local terms energy: -215.064409 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -67.472 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -632.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.081037 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.831 local terms energy: -211.376901 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -654.402733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.402733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.402733 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -201.919 Base-Backbone interact. energy: -0.998 local terms energy: -203.844151 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -595.109468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109468 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -189.943 Base-Backbone interact. energy: -1.045 local terms energy: -195.157463 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -59.480 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -521.948940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.948940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.948940 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -159.171 Base-Backbone interact. energy: 0.245 local terms energy: -184.523705 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -488.495149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495149 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.322 local terms energy: -159.568378 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -377.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676666 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.547 local terms energy: -140.838219 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -293.901115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.901115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.901115 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.784 local terms energy: -129.853466 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -10.777 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -233.305359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.305359 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -74.604 Base-Backbone interact. energy: 3.473 local terms energy: -112.628283 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -157.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.770331 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.911 local terms energy: -106.279513 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -659.415186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.415186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.415186 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -203.583 Base-Backbone interact. energy: -1.193 local terms energy: -210.592689 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -669.452933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.452933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.452933 (E_RNA) where: Base-Base interactions energy: -464.605 where: short stacking energy: -205.437 Base-Backbone interact. energy: -0.012 local terms energy: -204.834968 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976849 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -178.675 Base-Backbone interact. energy: -2.006 local terms energy: -194.603142 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.934968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934968 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -167.887 Base-Backbone interact. energy: 0.206 local terms energy: -194.662949 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -532.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832524 (E_RNA) where: Base-Base interactions energy: -360.239 where: short stacking energy: -161.581 Base-Backbone interact. energy: 1.555 local terms energy: -174.148188 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -46.780 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -466.596282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596282 (E_RNA) where: Base-Base interactions energy: -314.465 where: short stacking energy: -135.335 Base-Backbone interact. energy: -1.117 local terms energy: -151.014594 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -31.821 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -370.582540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.582540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.582540 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -99.241 Base-Backbone interact. energy: -1.090 local terms energy: -140.932184 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -309.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.468400 (E_RNA) where: Base-Base interactions energy: -175.439 where: short stacking energy: -81.271 Base-Backbone interact. energy: -1.312 local terms energy: -132.717599 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -221.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.364937 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -69.019 Base-Backbone interact. energy: 0.676 local terms energy: -113.029262 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -3.619 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: 377 Temperature: 1.350000 Total energy: -174.146997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.146997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.146997 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -57.362 Base-Backbone interact. energy: -0.297 local terms energy: -111.312350 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -669.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.932059 (E_RNA) where: Base-Base interactions energy: -458.302 where: short stacking energy: -203.153 Base-Backbone interact. energy: 0.007 local terms energy: -211.636824 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -63.310 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -665.883637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.883637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.883637 (E_RNA) where: Base-Base interactions energy: -461.698 where: short stacking energy: -208.004 Base-Backbone interact. energy: -0.039 local terms energy: -204.147274 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -612.466078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.466078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466078 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -185.228 Base-Backbone interact. energy: 0.404 local terms energy: -189.357779 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -29.776 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357730 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -184.632 Base-Backbone interact. energy: -1.174 local terms energy: -186.330100 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -535.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556301 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.956 local terms energy: -176.167728 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -45.997 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -500.981858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981858 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.455 local terms energy: -175.016828 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -377.378357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.378357 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.054 local terms energy: -120.979622 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -279.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464223 (E_RNA) where: Base-Base interactions energy: -163.943 where: short stacking energy: -77.458 Base-Backbone interact. energy: -1.564 local terms energy: -113.957612 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -244.391996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.391996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.391996 (E_RNA) where: Base-Base interactions energy: -107.412 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.293 local terms energy: -136.687373 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -165.642257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.642257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.642257 (E_RNA) where: Base-Base interactions energy: -61.629 where: short stacking energy: -52.738 Base-Backbone interact. energy: -0.309 local terms energy: -103.704881 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -669.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.045657 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.321 local terms energy: -208.111820 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -651.555488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.555488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555488 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -196.094 Base-Backbone interact. energy: -0.214 local terms energy: -206.187395 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -615.056207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.056207 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.868 local terms energy: -186.553409 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -60.063 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -555.057533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057533 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -160.503 Base-Backbone interact. energy: -1.568 local terms energy: -184.441236 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.190932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190932 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -176.272 Base-Backbone interact. energy: -1.574 local terms energy: -176.452620 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.939 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -488.370140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370140 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -141.163 Base-Backbone interact. energy: -1.259 local terms energy: -171.352314 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.762 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -352.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.669831 (E_RNA) where: Base-Base interactions energy: -211.964 where: short stacking energy: -110.313 Base-Backbone interact. energy: 0.056 local terms energy: -140.761502 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -16.801 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: 379 Temperature: 1.250000 Total energy: -226.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.775386 (E_RNA) where: Base-Base interactions energy: -107.101 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.326 local terms energy: -119.347671 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -4.160 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -284.306968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.306968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.306968 (E_RNA) where: Base-Base interactions energy: -169.782 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.603 local terms energy: -113.922408 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -175.974054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.974054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.974054 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.888 local terms energy: -117.991836 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -665.978811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.978811 (E_RNA) where: Base-Base interactions energy: -462.707 where: short stacking energy: -208.236 Base-Backbone interact. energy: -0.270 local terms energy: -203.002180 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -23.348 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -660.182173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.182173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.182173 (E_RNA) where: Base-Base interactions energy: -454.463 where: short stacking energy: -196.417 Base-Backbone interact. energy: -0.916 local terms energy: -204.802488 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.417686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417686 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -188.718 Base-Backbone interact. energy: -0.400 local terms energy: -188.637941 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -568.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074888 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -180.088 Base-Backbone interact. energy: 0.299 local terms energy: -179.465991 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -550.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550251 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -159.174 Base-Backbone interact. energy: -1.469 local terms energy: -164.304062 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.745 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -479.430635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430635 (E_RNA) where: Base-Base interactions energy: -318.680 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.067 local terms energy: -160.684130 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -362.565622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.565622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.565622 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -102.463 Base-Backbone interact. energy: 2.451 local terms energy: -134.127938 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -21.200 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -202.449879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.449879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.449879 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.574 local terms energy: -130.507183 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -3.955 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -282.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.321478 (E_RNA) where: Base-Base interactions energy: -174.759 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.969 local terms energy: -106.593869 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -206.517604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.517604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.517604 (E_RNA) where: Base-Base interactions energy: -109.008 where: short stacking energy: -43.721 Base-Backbone interact. energy: 0.942 local terms energy: -98.451661 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 2.932 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -667.841392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.841392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.841392 (E_RNA) where: Base-Base interactions energy: -468.885 where: short stacking energy: -211.558 Base-Backbone interact. energy: -0.030 local terms energy: -198.926302 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -664.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.263319 (E_RNA) where: Base-Base interactions energy: -454.604 where: short stacking energy: -195.928 Base-Backbone interact. energy: -0.253 local terms energy: -209.405615 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -612.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.477091 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -174.008 Base-Backbone interact. energy: -1.726 local terms energy: -197.185291 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -53.639 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -571.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968378 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.511 local terms energy: -182.086162 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -530.981689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.981689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981689 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -154.571 Base-Backbone interact. energy: -1.753 local terms energy: -179.376239 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -460.099443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.099443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.099443 (E_RNA) where: Base-Base interactions energy: -296.054 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.992 local terms energy: -163.053915 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -351.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.624517 (E_RNA) where: Base-Base interactions energy: -213.372 where: short stacking energy: -93.194 Base-Backbone interact. energy: 2.791 local terms energy: -141.043153 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -272.372242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.372242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.372242 (E_RNA) where: Base-Base interactions energy: -137.494 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.248 local terms energy: -134.630360 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -15.863 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -189.820655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.820655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.820655 (E_RNA) where: Base-Base interactions energy: -72.936 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.491 local terms energy: -116.393756 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -8.729 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -161.885324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.885324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.885324 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -47.213 Base-Backbone interact. energy: 3.706 local terms energy: -103.053728 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: 3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -676.920285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.920285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.920285 (E_RNA) where: Base-Base interactions energy: -466.047 where: short stacking energy: -203.753 Base-Backbone interact. energy: -0.101 local terms energy: -210.772726 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -662.896850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.896850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.896850 (E_RNA) where: Base-Base interactions energy: -454.035 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.143 local terms energy: -208.718737 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -31.064 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -602.148021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148021 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -186.440 Base-Backbone interact. energy: -1.227 local terms energy: -189.175529 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -49.659 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -583.486480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486480 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -182.273 Base-Backbone interact. energy: -1.830 local terms energy: -180.695818 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -51.020 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -542.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224668 (E_RNA) where: Base-Base interactions energy: -369.754 where: short stacking energy: -171.466 Base-Backbone interact. energy: -1.255 local terms energy: -171.216067 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -479.443197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443197 (E_RNA) where: Base-Base interactions energy: -319.236 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.020 local terms energy: -160.186466 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -263.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.719997 (E_RNA) where: Base-Base interactions energy: -138.096 where: short stacking energy: -79.100 Base-Backbone interact. energy: 2.624 local terms energy: -128.248391 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -317.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781021 (E_RNA) where: Base-Base interactions energy: -197.300 where: short stacking energy: -90.033 Base-Backbone interact. energy: -0.429 local terms energy: -120.052047 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.245 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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -186.898153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.898153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.898153 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -58.654 Base-Backbone interact. energy: 1.457 local terms energy: -108.035744 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -14.354 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: 382 Temperature: 1.350000 Total energy: -164.137544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.137544 (E_RNA) where: Base-Base interactions energy: -66.073 where: short stacking energy: -42.982 Base-Backbone interact. energy: 1.601 local terms energy: -99.665407 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -1.433 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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -663.011416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.011416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.011416 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.536 local terms energy: -212.507951 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -661.641447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.641447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.641447 (E_RNA) where: Base-Base interactions energy: -450.697 where: short stacking energy: -203.477 Base-Backbone interact. energy: 2.414 local terms energy: -213.359109 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -61.857 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.845676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845676 (E_RNA) where: Base-Base interactions energy: -391.911 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.690 local terms energy: -200.244948 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -577.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094488 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -170.074 Base-Backbone interact. energy: 1.132 local terms energy: -197.423170 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -517.107756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107756 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -160.723 Base-Backbone interact. energy: -1.272 local terms energy: -161.238443 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -503.816584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816584 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.536 local terms energy: -178.171781 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -38.003 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: 383 Temperature: 1.200000 Total energy: -256.270185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.270185 (E_RNA) where: Base-Base interactions energy: -128.749 where: short stacking energy: -59.270 Base-Backbone interact. energy: 0.574 local terms energy: -128.095474 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -317.175761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.175761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.175761 (E_RNA) where: Base-Base interactions energy: -190.404 where: short stacking energy: -84.780 Base-Backbone interact. energy: 0.668 local terms energy: -127.439237 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -177.897108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.897108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.897108 (E_RNA) where: Base-Base interactions energy: -77.906 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.909 local terms energy: -99.082394 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -176.959420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959420 (E_RNA) where: Base-Base interactions energy: -93.254 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.876 local terms energy: -82.829117 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: 9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -668.294361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.294361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.294361 (E_RNA) where: Base-Base interactions energy: -453.436 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.155 local terms energy: -214.703835 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -659.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.774209 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -215.087 Base-Backbone interact. energy: -0.415 local terms energy: -214.660868 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -31.914 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -587.009269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009269 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.112 local terms energy: -196.093274 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -43.725 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -595.332197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332197 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.469 local terms energy: -187.010662 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -529.401980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.401980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.401980 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.028 local terms energy: -164.680798 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -492.310093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310093 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.669 local terms energy: -179.884406 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -331.053385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.053385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053385 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -95.546 Base-Backbone interact. energy: -1.424 local terms energy: -140.144709 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -263.639050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.639050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.639050 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -76.897 Base-Backbone interact. energy: 3.334 local terms energy: -129.918775 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -170.806509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.806509 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -61.956 Base-Backbone interact. energy: 2.993 local terms energy: -103.022349 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -11.374 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -181.837772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.837772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.837772 (E_RNA) where: Base-Base interactions energy: -95.185 where: short stacking energy: -66.154 Base-Backbone interact. energy: 0.205 local terms energy: -86.857392 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: 0.937 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -667.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.315366 (E_RNA) where: Base-Base interactions energy: -453.941 where: short stacking energy: -192.755 Base-Backbone interact. energy: -0.079 local terms energy: -213.295440 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -654.621938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.621938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.621938 (E_RNA) where: Base-Base interactions energy: -451.542 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.688 local terms energy: -202.392297 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -595.187563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187563 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -178.503 Base-Backbone interact. energy: -0.205 local terms energy: -187.039532 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -47.947 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -597.268702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268702 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -180.596 Base-Backbone interact. energy: 0.322 local terms energy: -195.230854 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -533.343056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343056 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -158.400 Base-Backbone interact. energy: -1.218 local terms energy: -181.061833 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -22.928 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -477.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420307 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.398 local terms energy: -160.976140 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -313.093900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.093900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.093900 (E_RNA) where: Base-Base interactions energy: -182.029 where: short stacking energy: -79.891 Base-Backbone interact. energy: -1.452 local terms energy: -129.613153 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -27.273 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -263.866583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.866583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.866583 (E_RNA) where: Base-Base interactions energy: -136.498 where: short stacking energy: -91.327 Base-Backbone interact. energy: 1.293 local terms energy: -128.660770 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -205.412448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.412448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.412448 (E_RNA) where: Base-Base interactions energy: -77.255 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.064 local terms energy: -128.093496 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -181.245811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.245811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.245811 (E_RNA) where: Base-Base interactions energy: -73.233 where: short stacking energy: -62.832 Base-Backbone interact. energy: -0.610 local terms energy: -107.402129 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -665.898769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.898769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.898769 (E_RNA) where: Base-Base interactions energy: -453.681 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.035 local terms energy: -212.182695 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -664.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.053127 (E_RNA) where: Base-Base interactions energy: -455.276 where: short stacking energy: -199.188 Base-Backbone interact. energy: -0.228 local terms energy: -208.548732 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -61.897 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.792376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792376 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -177.014 Base-Backbone interact. energy: 0.498 local terms energy: -198.199874 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.178097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178097 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.564 local terms energy: -187.807653 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -528.967843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967843 (E_RNA) where: Base-Base interactions energy: -349.170 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.998 local terms energy: -178.800337 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -482.270570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270570 (E_RNA) where: Base-Base interactions energy: -319.273 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.608 local terms energy: -162.389989 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -342.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.834973 (E_RNA) where: Base-Base interactions energy: -203.219 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.334 local terms energy: -139.282198 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -275.614111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.614111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.614111 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -75.664 Base-Backbone interact. energy: -2.696 local terms energy: -123.955587 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -0.597 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -185.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.780012 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -59.071 Base-Backbone interact. energy: -1.518 local terms energy: -113.843675 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -171.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.046538 (E_RNA) where: Base-Base interactions energy: -63.332 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.188 local terms energy: -107.525623 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -665.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.233294 (E_RNA) where: Base-Base interactions energy: -463.295 where: short stacking energy: -200.004 Base-Backbone interact. energy: 0.977 local terms energy: -202.915825 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -61.367 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -664.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.784431 (E_RNA) where: Base-Base interactions energy: -463.701 where: short stacking energy: -207.405 Base-Backbone interact. energy: -0.440 local terms energy: -200.642929 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -60.464 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -610.709548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.709548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709548 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -178.638 Base-Backbone interact. energy: -1.307 local terms energy: -190.309410 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -550.548805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548805 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.292 local terms energy: -172.829481 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -560.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597556 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.035 local terms energy: -174.003023 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -485.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.306295 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.642 local terms energy: -169.056702 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -330.597769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.597769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.597769 (E_RNA) where: Base-Base interactions energy: -195.110 where: short stacking energy: -104.398 Base-Backbone interact. energy: 0.225 local terms energy: -135.712532 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.110 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: 387 Temperature: 1.250000 Total energy: -280.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.282663 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -88.812 Base-Backbone interact. energy: 1.117 local terms energy: -127.425024 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -168.592719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.592719 (E_RNA) where: Base-Base interactions energy: -50.786 where: short stacking energy: -35.884 Base-Backbone interact. energy: -0.090 local terms energy: -117.717328 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -0.913 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -168.780580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.780580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.780580 (E_RNA) where: Base-Base interactions energy: -47.377 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.790 local terms energy: -120.613271 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -674.028585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.028585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.028585 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -206.673 Base-Backbone interact. energy: -0.335 local terms energy: -211.603938 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -663.739281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.739281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.739281 (E_RNA) where: Base-Base interactions energy: -460.862 where: short stacking energy: -212.922 Base-Backbone interact. energy: -0.573 local terms energy: -202.304260 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -60.087 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -608.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222183 (E_RNA) where: Base-Base interactions energy: -415.290 where: short stacking energy: -180.965 Base-Backbone interact. energy: 2.100 local terms energy: -195.032482 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -552.427328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427328 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -169.176 Base-Backbone interact. energy: 0.413 local terms energy: -183.223659 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -48.248 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: 388 Temperature: 1.100000 Total energy: -496.818773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818773 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.306 local terms energy: -172.979429 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -553.876087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.876087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876087 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.017 local terms energy: -180.649639 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -331.280142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.280142 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.821 local terms energy: -136.587930 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -17.635 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -282.411732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.411732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411732 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.705 local terms energy: -126.504895 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -246.441560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.441560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441560 (E_RNA) where: Base-Base interactions energy: -116.008 where: short stacking energy: -67.653 Base-Backbone interact. energy: -1.544 local terms energy: -128.889318 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -179.934562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.934562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934562 (E_RNA) where: Base-Base interactions energy: -61.582 where: short stacking energy: -55.729 Base-Backbone interact. energy: -0.629 local terms energy: -117.722687 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -24.336 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -660.435239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.435239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.435239 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -194.983 Base-Backbone interact. energy: 0.544 local terms energy: -211.347633 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -61.600 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -664.649633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.649633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.649633 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -202.852 Base-Backbone interact. energy: -0.287 local terms energy: -218.028249 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.397336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397336 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -171.395 Base-Backbone interact. energy: -1.154 local terms energy: -187.368468 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819745 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.618 local terms energy: -170.601301 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -480.151019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.151019 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -135.109 Base-Backbone interact. energy: -1.262 local terms energy: -160.519708 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -530.764522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764522 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.596 local terms energy: -163.556997 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -20.883 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -340.355149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.355149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.355149 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -102.862 Base-Backbone interact. energy: 1.593 local terms energy: -124.492424 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -217.703051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703051 (E_RNA) where: Base-Base interactions energy: -83.076 where: short stacking energy: -82.440 Base-Backbone interact. energy: 0.405 local terms energy: -135.032018 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -9.869 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: 389 Temperature: 1.300000 Total energy: -253.049123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.049123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049123 (E_RNA) where: Base-Base interactions energy: -137.588 where: short stacking energy: -77.843 Base-Backbone interact. energy: 2.469 local terms energy: -117.930582 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -6.672 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -168.682649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.682649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.682649 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -47.209 Base-Backbone interact. energy: -0.186 local terms energy: -119.504810 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -659.950883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.950883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.950883 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -200.527 Base-Backbone interact. energy: -0.034 local terms energy: -204.405012 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -65.774 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -655.326830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.326830 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -200.871 Base-Backbone interact. energy: -0.575 local terms energy: -205.235312 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -608.352991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352991 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.654 local terms energy: -190.377754 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -53.186 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: 390 Temperature: 1.050000 Total energy: -557.411867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411867 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -176.641 Base-Backbone interact. energy: 0.704 local terms energy: -181.252999 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -516.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.755968 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.158 local terms energy: -156.421692 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -472.112237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.112237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.112237 (E_RNA) where: Base-Base interactions energy: -322.750 where: short stacking energy: -139.460 Base-Backbone interact. energy: 0.786 local terms energy: -150.148925 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -320.230886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.230886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.230886 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -98.602 Base-Backbone interact. energy: -1.078 local terms energy: -122.777575 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -186.936395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.936395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.936395 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -54.184 Base-Backbone interact. energy: 0.117 local terms energy: -111.796340 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -192.464681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.464681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464681 (E_RNA) where: Base-Base interactions energy: -94.674 where: short stacking energy: -54.461 Base-Backbone interact. energy: 0.072 local terms energy: -97.862760 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -172.699516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.699516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.699516 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -47.306 Base-Backbone interact. energy: -1.654 local terms energy: -102.022809 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: 7.522 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -675.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.969296 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -202.044 Base-Backbone interact. energy: 1.078 local terms energy: -210.555741 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -61.320 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738152 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.650 local terms energy: -203.377826 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -641.008437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.008437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.008437 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -200.336 Base-Backbone interact. energy: -0.652 local terms energy: -206.717412 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -62.733 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -543.495073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495073 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.897 local terms energy: -176.729727 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -521.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991817 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -174.420 Base-Backbone interact. energy: 0.036 local terms energy: -172.142504 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -452.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.414961 (E_RNA) where: Base-Base interactions energy: -288.024 where: short stacking energy: -134.022 Base-Backbone interact. energy: 0.262 local terms energy: -164.652576 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -326.261760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261760 (E_RNA) where: Base-Base interactions energy: -193.113 where: short stacking energy: -110.170 Base-Backbone interact. energy: -1.166 local terms energy: -131.982913 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -21.093 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -181.553637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.553637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.553637 (E_RNA) where: Base-Base interactions energy: -64.333 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.884 local terms energy: -116.336828 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -3.709 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -208.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.575692 (E_RNA) where: Base-Base interactions energy: -87.871 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.722 local terms energy: -119.983259 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -179.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.309927 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.302 local terms energy: -113.182792 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -675.859016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.859016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.859016 (E_RNA) where: Base-Base interactions energy: -466.961 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.025 local terms energy: -208.873064 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.940761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940761 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.443 local terms energy: -195.698139 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -48.664 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -640.291822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.291822 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -198.585 Base-Backbone interact. energy: -1.156 local terms energy: -199.887852 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -539.933496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.933496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.933496 (E_RNA) where: Base-Base interactions energy: -364.462 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.166 local terms energy: -175.305495 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -515.894242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.894242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894242 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.914 local terms energy: -161.052532 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -429.920516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.920516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.920516 (E_RNA) where: Base-Base interactions energy: -285.745 where: short stacking energy: -120.736 Base-Backbone interact. energy: -1.448 local terms energy: -142.727611 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -20.242 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -347.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.216098 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.659 local terms energy: -113.877673 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -200.248430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.248430 (E_RNA) where: Base-Base interactions energy: -72.651 where: short stacking energy: -69.157 Base-Backbone interact. energy: -0.564 local terms energy: -127.033534 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -5.810 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -195.899058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.899058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.899058 (E_RNA) where: Base-Base interactions energy: -74.834 where: short stacking energy: -61.291 Base-Backbone interact. energy: 0.636 local terms energy: -121.701303 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -178.014679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.014679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.014679 (E_RNA) where: Base-Base interactions energy: -63.310 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.320 local terms energy: -114.384555 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -672.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.550580 (E_RNA) where: Base-Base interactions energy: -460.305 where: short stacking energy: -195.217 Base-Backbone interact. energy: -0.055 local terms energy: -212.190686 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -643.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.473451 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.732 local terms energy: -202.937067 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -602.055820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055820 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.706 local terms energy: -196.784658 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -548.710303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.710303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710303 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.104 local terms energy: -178.261175 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -534.258868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.258868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258868 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.072 local terms energy: -171.072848 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -463.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.986622 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.902 local terms energy: -145.421622 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -358.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901869 (E_RNA) where: Base-Base interactions energy: -233.105 where: short stacking energy: -118.657 Base-Backbone interact. energy: -1.399 local terms energy: -124.397724 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -198.061163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.061163 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -46.750 Base-Backbone interact. energy: 0.372 local terms energy: -118.107992 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -196.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.437643 (E_RNA) where: Base-Base interactions energy: -80.588 where: short stacking energy: -65.524 Base-Backbone interact. energy: -0.893 local terms energy: -114.956550 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -162.988221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.988221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.988221 (E_RNA) where: Base-Base interactions energy: -55.499 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.189 local terms energy: -107.299494 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -672.295422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.295422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.295422 (E_RNA) where: Base-Base interactions energy: -455.010 where: short stacking energy: -204.124 Base-Backbone interact. energy: -0.126 local terms energy: -217.158854 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -654.590370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.590370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.590370 (E_RNA) where: Base-Base interactions energy: -457.610 where: short stacking energy: -201.348 Base-Backbone interact. energy: -0.622 local terms energy: -196.357625 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -607.949022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949022 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -176.460 Base-Backbone interact. energy: 0.033 local terms energy: -193.233569 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -537.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199848 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.156 local terms energy: -181.908510 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.074 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -537.799568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799568 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.432 local terms energy: -170.159863 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -454.621509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.621509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621509 (E_RNA) where: Base-Base interactions energy: -309.722 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.670 local terms energy: -144.229926 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -31.473 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -360.681322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681322 (E_RNA) where: Base-Base interactions energy: -218.987 where: short stacking energy: -97.594 Base-Backbone interact. energy: -1.399 local terms energy: -140.295010 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -19.971 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -200.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.828859 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.567 local terms energy: -127.969470 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -10.135 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -193.305403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.305403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.305403 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.560 local terms energy: -116.563352 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -157.053174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.053174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.053174 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -56.511 Base-Backbone interact. energy: 0.179 local terms energy: -98.370422 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -668.641565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.641565 (E_RNA) where: Base-Base interactions energy: -460.224 where: short stacking energy: -201.910 Base-Backbone interact. energy: -0.296 local terms energy: -208.121840 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -651.180563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.180563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.180563 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -200.167 Base-Backbone interact. energy: -0.166 local terms energy: -202.650524 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -58.262 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -593.462470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462470 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -190.761 Base-Backbone interact. energy: -0.746 local terms energy: -171.090223 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -31.793 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -517.829829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829829 (E_RNA) where: Base-Base interactions energy: -341.553 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.536 local terms energy: -175.740865 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -520.234653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.234653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.234653 (E_RNA) where: Base-Base interactions energy: -348.894 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.062 local terms energy: -171.278972 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -468.454533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.454533 (E_RNA) where: Base-Base interactions energy: -308.017 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.398 local terms energy: -160.039793 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -355.442446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.442446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442446 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -98.436 Base-Backbone interact. energy: -1.080 local terms energy: -146.367608 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -13.507 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -209.155543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155543 (E_RNA) where: Base-Base interactions energy: -109.739 where: short stacking energy: -56.486 Base-Backbone interact. energy: 0.042 local terms energy: -99.458207 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 5.054 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -178.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.473361 (E_RNA) where: Base-Base interactions energy: -67.684 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.675 local terms energy: -110.114425 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -157.047096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.047096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.047096 (E_RNA) where: Base-Base interactions energy: -59.103 where: short stacking energy: -51.965 Base-Backbone interact. energy: -1.358 local terms energy: -96.586452 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -668.438746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.438746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.438746 (E_RNA) where: Base-Base interactions energy: -466.885 where: short stacking energy: -200.148 Base-Backbone interact. energy: -0.160 local terms energy: -201.393832 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -643.789087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.789087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.789087 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -189.705 Base-Backbone interact. energy: -0.027 local terms energy: -200.180313 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -625.912100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.912100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.912100 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.136 local terms energy: -204.077460 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -57.306 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -545.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409410 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -157.740 Base-Backbone interact. energy: 0.028 local terms energy: -179.601557 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -521.119290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119290 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.225 local terms energy: -179.790986 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -39.755 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -440.033249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033249 (E_RNA) where: Base-Base interactions energy: -281.577 where: short stacking energy: -128.054 Base-Backbone interact. energy: -1.392 local terms energy: -157.064584 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -389.596118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.596118 (E_RNA) where: Base-Base interactions energy: -241.368 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.764 local terms energy: -147.464585 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -202.075411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.075411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075411 (E_RNA) where: Base-Base interactions energy: -86.374 where: short stacking energy: -79.464 Base-Backbone interact. energy: 4.510 local terms energy: -120.211892 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -189.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969361 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.227 local terms energy: -124.852409 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -8.702 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -206.336537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.336537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.336537 (E_RNA) where: Base-Base interactions energy: -97.566 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.746 local terms energy: -108.024707 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -682.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.261047 (E_RNA) where: Base-Base interactions energy: -473.584 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.667 local terms energy: -208.009309 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -629.587689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.587689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.587689 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -190.897 Base-Backbone interact. energy: -1.774 local terms energy: -205.660852 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -646.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.573356 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.727 local terms energy: -203.743129 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -521.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196987 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.868 local terms energy: -168.851120 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -551.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658936 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.117 local terms energy: -174.136985 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -41.124 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -455.086235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.086235 (E_RNA) where: Base-Base interactions energy: -302.539 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.468 local terms energy: -152.079107 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -385.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.290902 (E_RNA) where: Base-Base interactions energy: -245.285 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.507 local terms energy: -139.498758 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -225.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.788777 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -84.865 Base-Backbone interact. energy: 1.010 local terms energy: -115.625888 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -179.652005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.652005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.652005 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.548 local terms energy: -113.887504 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -223.665093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.665093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665093 (E_RNA) where: Base-Base interactions energy: -102.729 where: short stacking energy: -64.349 Base-Backbone interact. energy: -1.849 local terms energy: -119.087525 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -7.949 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -670.526642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.526642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.526642 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.058 local terms energy: -209.796554 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -61.823 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -626.678310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.678310 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -205.875 Base-Backbone interact. energy: -0.298 local terms energy: -197.705832 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -661.703292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.703292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.703292 (E_RNA) where: Base-Base interactions energy: -453.637 where: short stacking energy: -192.493 Base-Backbone interact. energy: 0.304 local terms energy: -208.370523 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -534.675405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675405 (E_RNA) where: Base-Base interactions energy: -359.764 where: short stacking energy: -156.839 Base-Backbone interact. energy: -1.312 local terms energy: -173.599643 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -556.403423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403423 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.253 local terms energy: -183.628568 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -451.505514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.505514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.505514 (E_RNA) where: Base-Base interactions energy: -292.968 where: short stacking energy: -122.969 Base-Backbone interact. energy: -1.529 local terms energy: -157.008614 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -359.272315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.272315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272315 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -97.069 Base-Backbone interact. energy: -1.977 local terms energy: -130.224262 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -288.130893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.130893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130893 (E_RNA) where: Base-Base interactions energy: -145.680 where: short stacking energy: -73.030 Base-Backbone interact. energy: 0.440 local terms energy: -142.891200 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -14.022 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -216.954102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.954102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.954102 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -57.017 Base-Backbone interact. energy: 0.051 local terms energy: -120.258407 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -11.447 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: 398 Temperature: 1.350000 Total energy: -165.475144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.475144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.475144 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.180 local terms energy: -115.884569 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -10.714 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -673.480436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.480436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.480436 (E_RNA) where: Base-Base interactions energy: -467.376 where: short stacking energy: -207.698 Base-Backbone interact. energy: 0.437 local terms energy: -206.540974 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -633.851031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.851031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.851031 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -197.149 Base-Backbone interact. energy: -2.241 local terms energy: -199.887457 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -632.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.875284 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -189.166 Base-Backbone interact. energy: -1.216 local terms energy: -197.625030 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -545.833751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833751 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -167.048 Base-Backbone interact. energy: -1.457 local terms energy: -180.505490 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.344 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: 399 Temperature: 1.100000 Total energy: -525.581645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.581645 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.563 local terms energy: -176.433273 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -45.203 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: 399 Temperature: 1.150000 Total energy: -513.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272283 (E_RNA) where: Base-Base interactions energy: -353.780 where: short stacking energy: -154.161 Base-Backbone interact. energy: 1.105 local terms energy: -160.598114 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -37.733 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: 399 Temperature: 1.200000 Total energy: -370.850905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.850905 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.279 local terms energy: -137.439208 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -293.587931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587931 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -101.615 Base-Backbone interact. energy: 0.439 local terms energy: -136.490716 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -209.352296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352296 (E_RNA) where: Base-Base interactions energy: -103.876 where: short stacking energy: -68.760 Base-Backbone interact. energy: 2.773 local terms energy: -108.249202 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -173.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.289938 (E_RNA) where: Base-Base interactions energy: -58.620 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.426 local terms energy: -114.244018 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -678.540477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.540477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.540477 (E_RNA) where: Base-Base interactions energy: -460.902 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.212 local terms energy: -217.427151 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -627.671870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.671870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.671870 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.062 local terms energy: -204.452165 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -58.614 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -645.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.398049 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -194.682 Base-Backbone interact. energy: -0.043 local terms energy: -215.672490 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -553.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171045 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.034 local terms energy: -182.679169 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -521.703680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703680 (E_RNA) where: Base-Base interactions energy: -345.874 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.200 local terms energy: -175.629672 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -518.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417728 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -152.394 Base-Backbone interact. energy: -1.727 local terms energy: -155.663810 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -355.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.893562 (E_RNA) where: Base-Base interactions energy: -224.068 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.300 local terms energy: -131.525057 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -268.784034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.784034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.784034 (E_RNA) where: Base-Base interactions energy: -151.460 where: short stacking energy: -74.162 Base-Backbone interact. energy: 0.410 local terms energy: -117.734210 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -200.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900391 (E_RNA) where: Base-Base interactions energy: -80.007 where: short stacking energy: -52.153 Base-Backbone interact. energy: 1.008 local terms energy: -121.901333 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -1.086 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: 400 Temperature: 1.350000 Total energy: -181.842128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842128 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.522 local terms energy: -120.369618 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -659.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.757338 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -196.264 Base-Backbone interact. energy: -1.850 local terms energy: -215.227443 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -61.558 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -652.828929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.828929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.828929 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -200.987 Base-Backbone interact. energy: -0.446 local terms energy: -206.504193 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -616.519742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.519742 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -186.145 Base-Backbone interact. energy: -1.653 local terms energy: -203.154037 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -516.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.087788 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.290 local terms energy: -164.098055 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -554.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544464 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -163.275 Base-Backbone interact. energy: 0.849 local terms energy: -190.921554 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.815 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: 401 Temperature: 1.150000 Total energy: -509.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985741 (E_RNA) where: Base-Base interactions energy: -345.738 where: short stacking energy: -148.208 Base-Backbone interact. energy: -1.212 local terms energy: -163.036258 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.507 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -381.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.485662 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -104.009 Base-Backbone interact. energy: 0.578 local terms energy: -151.999094 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -283.543491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.543491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.543491 (E_RNA) where: Base-Base interactions energy: -142.324 where: short stacking energy: -69.592 Base-Backbone interact. energy: -0.518 local terms energy: -140.702044 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -14.118 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -185.907312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.907312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.907312 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -61.501 Base-Backbone interact. energy: 1.963 local terms energy: -124.958752 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -178.955676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.955676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.955676 (E_RNA) where: Base-Base interactions energy: -52.841 where: short stacking energy: -52.841 Base-Backbone interact. energy: -0.450 local terms energy: -125.665287 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: 3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -674.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.851806 (E_RNA) where: Base-Base interactions energy: -459.052 where: short stacking energy: -216.178 Base-Backbone interact. energy: -1.549 local terms energy: -214.250314 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -67.268 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -655.630356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.630356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.630356 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -198.429 Base-Backbone interact. energy: -0.293 local terms energy: -206.722265 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -616.427505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.427505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.427505 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -187.476 Base-Backbone interact. energy: -0.495 local terms energy: -198.491669 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -533.665710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665710 (E_RNA) where: Base-Base interactions energy: -354.849 where: short stacking energy: -157.308 Base-Backbone interact. energy: -1.126 local terms energy: -177.691432 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -554.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558099 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.723 local terms energy: -191.115985 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -475.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659923 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -140.127 Base-Backbone interact. energy: -1.210 local terms energy: -168.119529 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -30.153 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -383.922225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922225 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.360 local terms energy: -150.757028 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -266.779299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.779299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.779299 (E_RNA) where: Base-Base interactions energy: -131.005 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.135 local terms energy: -135.638590 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -202.311496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.311496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.311496 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -69.573 Base-Backbone interact. energy: 1.655 local terms energy: -123.788742 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -10.184 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: 402 Temperature: 1.350000 Total energy: -213.650336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650336 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.367 local terms energy: -124.286642 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -678.437545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.437545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.437545 (E_RNA) where: Base-Base interactions energy: -466.767 where: short stacking energy: -205.246 Base-Backbone interact. energy: -1.220 local terms energy: -210.450584 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -653.461513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.461513 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -195.457 Base-Backbone interact. energy: 1.804 local terms energy: -207.680159 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -617.686232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.686232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.686232 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -195.159 Base-Backbone interact. energy: -1.565 local terms energy: -190.479257 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -559.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229290 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -179.518 Base-Backbone interact. energy: -1.012 local terms energy: -179.225643 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -516.093847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.093847 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.469 local terms energy: -178.127282 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -35.519 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -493.446490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.446490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.446490 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -150.012 Base-Backbone interact. energy: -1.936 local terms energy: -163.041299 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -39.790 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -399.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.342637 (E_RNA) where: Base-Base interactions energy: -243.759 where: short stacking energy: -119.222 Base-Backbone interact. energy: 0.995 local terms energy: -156.578123 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -273.749086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.749086 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.383 local terms energy: -125.370533 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -195.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.099587 (E_RNA) where: Base-Base interactions energy: -74.857 where: short stacking energy: -70.035 Base-Backbone interact. energy: -0.311 local terms energy: -119.931654 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -10.655 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: 403 Temperature: 1.350000 Total energy: -187.887061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.887061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.887061 (E_RNA) where: Base-Base interactions energy: -67.605 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.190 local terms energy: -120.092459 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -19.661 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -675.974027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.974027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.974027 (E_RNA) where: Base-Base interactions energy: -460.614 where: short stacking energy: -209.358 Base-Backbone interact. energy: -0.913 local terms energy: -214.446806 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -658.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.095573 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -203.355 Base-Backbone interact. energy: -0.214 local terms energy: -208.197769 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -615.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461801 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -185.680 Base-Backbone interact. energy: -1.568 local terms energy: -192.498664 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -21.392 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -554.843874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843874 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -166.245 Base-Backbone interact. energy: -1.108 local terms energy: -188.678081 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -53.168 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -515.843598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843598 (E_RNA) where: Base-Base interactions energy: -345.090 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.235 local terms energy: -170.518378 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -486.578432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.578432 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -148.438 Base-Backbone interact. energy: 6.193 local terms energy: -163.900083 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -411.285741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.285741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.285741 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.483 local terms energy: -153.220173 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -255.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.390469 (E_RNA) where: Base-Base interactions energy: -128.009 where: short stacking energy: -70.769 Base-Backbone interact. energy: 1.844 local terms energy: -129.225970 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -3.939 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: 404 Temperature: 1.300000 Total energy: -199.999226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.999226 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -54.574 Base-Backbone interact. energy: 0.165 local terms energy: -117.269387 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -178.485903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.485903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.485903 (E_RNA) where: Base-Base interactions energy: -70.683 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.656 local terms energy: -107.147512 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.325 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -665.488230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.488230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.488230 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -211.116 Base-Backbone interact. energy: -0.015 local terms energy: -210.093717 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -650.437318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.437318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.437318 (E_RNA) where: Base-Base interactions energy: -458.727 where: short stacking energy: -204.857 Base-Backbone interact. energy: -0.039 local terms energy: -191.670899 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -57.584 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -607.901184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901184 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -178.082 Base-Backbone interact. energy: -0.896 local terms energy: -187.878841 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -49.110 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.140471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140471 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.805 local terms energy: -196.994845 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -505.608028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608028 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.335 local terms energy: -168.638090 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -409.423235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.423235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423235 (E_RNA) where: Base-Base interactions energy: -238.617 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.992 local terms energy: -169.814043 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -452.058391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.058391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058391 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.663 local terms energy: -143.652945 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -245.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.165338 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -65.510 Base-Backbone interact. energy: -0.992 local terms energy: -112.724834 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -181.856070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.856070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.856070 (E_RNA) where: Base-Base interactions energy: -81.759 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.951 local terms energy: -99.146497 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -164.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.900081 (E_RNA) where: Base-Base interactions energy: -76.574 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.452 local terms energy: -87.873916 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -664.858844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.858844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858844 (E_RNA) where: Base-Base interactions energy: -454.162 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.011 local terms energy: -210.685858 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -664.095255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.095255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.095255 (E_RNA) where: Base-Base interactions energy: -458.266 where: short stacking energy: -207.356 Base-Backbone interact. energy: -0.195 local terms energy: -205.634062 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -615.464243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464243 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.065 local terms energy: -190.332744 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -54.846 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -551.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900311 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.275 local terms energy: -177.983533 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -510.305611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305611 (E_RNA) where: Base-Base interactions energy: -335.272 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.728 local terms energy: -174.305470 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -414.737557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.737557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.737557 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.137 local terms energy: -153.568966 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -450.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.439000 (E_RNA) where: Base-Base interactions energy: -282.965 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.296 local terms energy: -167.177820 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -215.901399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.901399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.901399 (E_RNA) where: Base-Base interactions energy: -88.897 where: short stacking energy: -57.692 Base-Backbone interact. energy: -2.310 local terms energy: -124.694350 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -20.239 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -174.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.720590 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.342 local terms energy: -119.331431 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -4.568 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: 406 Temperature: 1.350000 Total energy: -183.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.107050 (E_RNA) where: Base-Base interactions energy: -81.898 where: short stacking energy: -60.996 Base-Backbone interact. energy: -1.133 local terms energy: -100.075881 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -663.879190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.879190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.879190 (E_RNA) where: Base-Base interactions energy: -452.110 where: short stacking energy: -203.848 Base-Backbone interact. energy: -1.011 local terms energy: -210.758532 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -61.252 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: 407 Temperature: 0.950000 Total energy: -663.866942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.866942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.866942 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -208.766 Base-Backbone interact. energy: -0.692 local terms energy: -206.408751 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -610.348761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.348761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348761 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.948 local terms energy: -187.969217 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -560.345964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345964 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -185.080 Base-Backbone interact. energy: -1.232 local terms energy: -167.481693 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -504.233935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.233935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.233935 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -153.396 Base-Backbone interact. energy: 0.049 local terms energy: -160.595857 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -42.184 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -475.796914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796914 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.758 local terms energy: -164.608386 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -410.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.635483 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.690 local terms energy: -151.580970 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -216.254311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.254311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.254311 (E_RNA) where: Base-Base interactions energy: -95.053 where: short stacking energy: -72.782 Base-Backbone interact. energy: 0.475 local terms energy: -121.675714 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -10.160 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -232.170205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.170205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170205 (E_RNA) where: Base-Base interactions energy: -130.211 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.470 local terms energy: -101.489646 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -160.405490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.405490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.405490 (E_RNA) where: Base-Base interactions energy: -58.372 where: short stacking energy: -49.598 Base-Backbone interact. energy: 1.007 local terms energy: -103.040978 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -1.304 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -674.742355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.742355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.742355 (E_RNA) where: Base-Base interactions energy: -455.547 where: short stacking energy: -201.169 Base-Backbone interact. energy: -0.892 local terms energy: -218.302664 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -65.735 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -642.778921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.778921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.778921 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -193.710 Base-Backbone interact. energy: -0.372 local terms energy: -201.214811 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.504 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -557.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397879 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.116 local terms energy: -176.154588 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -581.349260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349260 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.348 local terms energy: -175.703505 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -477.193433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193433 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -132.295 Base-Backbone interact. energy: 0.141 local terms energy: -162.672668 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -27.210 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -472.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.276320 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.638 local terms energy: -157.053994 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -27.840 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -398.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.949573 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -116.276 Base-Backbone interact. energy: -1.187 local terms energy: -152.712349 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -22.623 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -243.061045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.061045 (E_RNA) where: Base-Base interactions energy: -120.185 where: short stacking energy: -70.122 Base-Backbone interact. energy: 0.181 local terms energy: -123.056760 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -184.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.898149 (E_RNA) where: Base-Base interactions energy: -65.449 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.403 local terms energy: -119.046201 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -163.035336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.035336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.035336 (E_RNA) where: Base-Base interactions energy: -83.910 where: short stacking energy: -50.740 Base-Backbone interact. energy: 0.190 local terms energy: -79.314908 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: 10.182 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -666.359555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.359555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.359555 (E_RNA) where: Base-Base interactions energy: -462.362 where: short stacking energy: -202.371 Base-Backbone interact. energy: -0.241 local terms energy: -203.756095 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -654.048807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.048807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.048807 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -204.858 Base-Backbone interact. energy: -0.146 local terms energy: -204.738517 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -571.208180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208180 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.093 local terms energy: -184.646575 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -548.541188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541188 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.630 local terms energy: -184.205580 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -481.161308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161308 (E_RNA) where: Base-Base interactions energy: -326.514 where: short stacking energy: -141.612 Base-Backbone interact. energy: -1.233 local terms energy: -153.413947 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -494.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137783 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.657 local terms energy: -157.831826 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -393.565655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.565655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.565655 (E_RNA) where: Base-Base interactions energy: -233.490 where: short stacking energy: -123.886 Base-Backbone interact. energy: 0.538 local terms energy: -160.614283 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -268.732391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.732391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.732391 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.706 local terms energy: -140.435672 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -177.537970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.537970 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -64.367 Base-Backbone interact. energy: 0.345 local terms energy: -106.363998 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -166.013094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.013094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.013094 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.650 local terms energy: -107.503771 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: 5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -666.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.390721 (E_RNA) where: Base-Base interactions energy: -458.539 where: short stacking energy: -201.838 Base-Backbone interact. energy: -0.034 local terms energy: -207.818281 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -649.416109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.416109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.416109 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.018 local terms energy: -204.726304 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -60.013 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -577.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159081 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.515 local terms energy: -187.260071 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -537.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678516 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.246 local terms energy: -172.667031 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -510.413238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.413238 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -155.079 Base-Backbone interact. energy: -2.456 local terms energy: -165.589722 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -483.026332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.026332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.026332 (E_RNA) where: Base-Base interactions energy: -321.962 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.669 local terms energy: -160.395896 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -401.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.855392 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -132.700 Base-Backbone interact. energy: 0.836 local terms energy: -146.543259 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -31.163 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: 410 Temperature: 1.250000 Total energy: -273.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.920502 (E_RNA) where: Base-Base interactions energy: -145.504 where: short stacking energy: -78.202 Base-Backbone interact. energy: 0.599 local terms energy: -129.016124 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -169.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.853473 (E_RNA) where: Base-Base interactions energy: -59.018 where: short stacking energy: -36.531 Base-Backbone interact. energy: -0.330 local terms energy: -110.504940 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: 9.545 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: 410 Temperature: 1.350000 Total energy: -171.345625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.345625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345625 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.623 local terms energy: -101.502005 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -19.414 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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -661.260056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.260056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.260056 (E_RNA) where: Base-Base interactions energy: -456.328 where: short stacking energy: -204.526 Base-Backbone interact. energy: 0.712 local terms energy: -205.644203 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -658.965190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.965190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.965190 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -203.261 Base-Backbone interact. energy: 2.255 local terms energy: -206.752902 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -558.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250359 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.740 local terms energy: -180.806138 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -45.684 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -530.287383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287383 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.686 local terms energy: -172.419393 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -542.239734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.239734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.239734 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -175.567 Base-Backbone interact. energy: 1.621 local terms energy: -186.051433 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -477.709303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.709303 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -127.196 Base-Backbone interact. energy: 0.472 local terms energy: -170.190289 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -391.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.153287 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.502 local terms energy: -147.499945 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -25.659 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -295.384389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.384389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.384389 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -87.631 Base-Backbone interact. energy: 1.081 local terms energy: -135.736220 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -183.788246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.788246 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -68.460 Base-Backbone interact. energy: 0.525 local terms energy: -105.664938 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -7.211 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: 411 Temperature: 1.350000 Total energy: -167.549812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.549812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.549812 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -38.093 Base-Backbone interact. energy: 0.790 local terms energy: -110.713886 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: 7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -670.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.132413 (E_RNA) where: Base-Base interactions energy: -463.038 where: short stacking energy: -208.131 Base-Backbone interact. energy: -0.063 local terms energy: -207.031957 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -652.386612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.386612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.386612 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.060 local terms energy: -210.578880 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -560.077046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077046 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -163.578 Base-Backbone interact. energy: -1.541 local terms energy: -185.501437 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -524.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.601051 (E_RNA) where: Base-Base interactions energy: -354.817 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.229 local terms energy: -169.554547 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -531.743764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.743764 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.811 local terms energy: -164.737935 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -45.431 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -489.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913230 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -142.609 Base-Backbone interact. energy: -1.519 local terms energy: -148.138061 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -28.652 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -382.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554755 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.432 local terms energy: -146.989134 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -299.155684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.155684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.155684 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.229 local terms energy: -145.232428 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -194.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897373 (E_RNA) where: Base-Base interactions energy: -77.695 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.504 local terms energy: -116.697568 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -10.887 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -174.517483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.517483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.517483 (E_RNA) where: Base-Base interactions energy: -66.346 where: short stacking energy: -63.458 Base-Backbone interact. energy: 0.506 local terms energy: -108.677916 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -670.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723107 (E_RNA) where: Base-Base interactions energy: -456.665 where: short stacking energy: -204.317 Base-Backbone interact. energy: -0.001 local terms energy: -214.056390 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -655.593649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.593649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.593649 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -195.910 Base-Backbone interact. energy: -0.011 local terms energy: -204.971805 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -29.267 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -560.488730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488730 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.831 local terms energy: -172.388246 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -550.133297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133297 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.683 local terms energy: -188.452037 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -530.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447337 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.383 local terms energy: -171.763388 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -461.272451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.272451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.272451 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.645 local terms energy: -147.465776 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -390.646272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.646272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.646272 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -108.903 Base-Backbone interact. energy: -1.354 local terms energy: -151.131729 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -368.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224384 (E_RNA) where: Base-Base interactions energy: -235.629 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.223 local terms energy: -132.372125 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -29.778 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -179.892832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.892832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.892832 (E_RNA) where: Base-Base interactions energy: -70.566 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.445 local terms energy: -108.881722 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -164.468291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468291 (E_RNA) where: Base-Base interactions energy: -46.414 where: short stacking energy: -36.211 Base-Backbone interact. energy: -0.173 local terms energy: -117.881018 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -670.368498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.368498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.368498 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -209.132 Base-Backbone interact. energy: -0.105 local terms energy: -200.682734 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -61.603 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -638.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.706325 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -192.391 Base-Backbone interact. energy: -0.305 local terms energy: -203.987373 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -563.559538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559538 (E_RNA) where: Base-Base interactions energy: -375.101 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.189 local terms energy: -188.270227 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -555.366831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.366831 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -172.937 Base-Backbone interact. energy: -1.148 local terms energy: -171.330363 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -529.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043154 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -154.702 Base-Backbone interact. energy: 0.287 local terms energy: -171.771676 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -49.680 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -482.196415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196415 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -138.385 Base-Backbone interact. energy: -1.624 local terms energy: -159.377537 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -354.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.004063 (E_RNA) where: Base-Base interactions energy: -204.034 where: short stacking energy: -112.230 Base-Backbone interact. energy: 0.571 local terms energy: -150.540276 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -28.928 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -360.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743408 (E_RNA) where: Base-Base interactions energy: -225.199 where: short stacking energy: -100.538 Base-Backbone interact. energy: -1.836 local terms energy: -133.708054 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -170.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.335960 (E_RNA) where: Base-Base interactions energy: -56.950 where: short stacking energy: -45.745 Base-Backbone interact. energy: 2.878 local terms energy: -116.263871 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 4.110 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: 414 Temperature: 1.350000 Total energy: -189.437736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.437736 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -61.558 Base-Backbone interact. energy: 2.163 local terms energy: -122.062922 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -664.889334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.889334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.889334 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -201.623 Base-Backbone interact. energy: -0.762 local terms energy: -199.754928 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -639.838527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.838527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.838527 (E_RNA) where: Base-Base interactions energy: -458.497 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.179 local terms energy: -181.163252 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -58.594 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -571.589099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589099 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -172.599 Base-Backbone interact. energy: -1.945 local terms energy: -199.476809 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -552.870641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870641 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -155.474 Base-Backbone interact. energy: -1.063 local terms energy: -172.188107 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -27.218 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -543.418461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418461 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -163.179 Base-Backbone interact. energy: -1.405 local terms energy: -184.530783 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -468.174481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.174481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.174481 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -121.541 Base-Backbone interact. energy: -1.560 local terms energy: -150.335127 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -380.712980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.712980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.712980 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -100.825 Base-Backbone interact. energy: -1.221 local terms energy: -136.465946 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -327.507869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.507869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.507869 (E_RNA) where: Base-Base interactions energy: -199.074 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.484 local terms energy: -127.949654 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -189.215269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.215269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.215269 (E_RNA) where: Base-Base interactions energy: -67.936 where: short stacking energy: -59.631 Base-Backbone interact. energy: -0.795 local terms energy: -120.484213 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -178.469460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.469460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.469460 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.576 local terms energy: -106.157508 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -664.635730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.635730 (E_RNA) where: Base-Base interactions energy: -465.464 where: short stacking energy: -202.646 Base-Backbone interact. energy: -0.135 local terms energy: -199.036023 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -632.619349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.619349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.619349 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.433 local terms energy: -191.123079 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -560.100153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100153 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -174.687 Base-Backbone interact. energy: -1.227 local terms energy: -175.367631 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -29.671 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445590 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -162.713 Base-Backbone interact. energy: 0.030 local terms energy: -174.751873 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -525.053486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053486 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -160.324 Base-Backbone interact. energy: -1.211 local terms energy: -168.335111 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -470.569816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.569816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569816 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -133.572 Base-Backbone interact. energy: -1.066 local terms energy: -150.477665 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -26.293 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -397.240928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240928 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.642 local terms energy: -138.650168 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -304.557256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.557256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.557256 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.569 local terms energy: -122.123859 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: 2.173 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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -171.371277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.371277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.371277 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.846 local terms energy: -101.845661 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -173.699370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.699370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.699370 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.580 local terms energy: -119.334516 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -666.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.877362 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -201.063 Base-Backbone interact. energy: -0.102 local terms energy: -215.887066 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -30.999 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -655.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.174735 (E_RNA) where: Base-Base interactions energy: -461.820 where: short stacking energy: -203.657 Base-Backbone interact. energy: -1.226 local terms energy: -192.128321 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -63.403 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107489 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -180.866 Base-Backbone interact. energy: -0.636 local terms energy: -191.182691 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -55.997 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -556.695875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695875 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -154.373 Base-Backbone interact. energy: -1.116 local terms energy: -179.014354 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -512.815388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.815388 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.376 local terms energy: -174.920435 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -39.203 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: 417 Temperature: 1.150000 Total energy: -470.612808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.612808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.612808 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -125.726 Base-Backbone interact. energy: 0.013 local terms energy: -160.545458 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -35.352 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -400.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.565424 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -107.070 Base-Backbone interact. energy: 0.157 local terms energy: -161.586405 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -35.333 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -316.551534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.551534 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.268 local terms energy: -150.670306 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -174.720172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.720172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.720172 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.087 local terms energy: -108.034090 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.232 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -157.839344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.839344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.839344 (E_RNA) where: Base-Base interactions energy: -57.527 where: short stacking energy: -55.290 Base-Backbone interact. energy: 1.120 local terms energy: -101.432369 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -659.212909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.212909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.212909 (E_RNA) where: Base-Base interactions energy: -456.813 where: short stacking energy: -201.979 Base-Backbone interact. energy: -0.622 local terms energy: -201.777948 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -58.508 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: 418 Temperature: 0.950000 Total energy: -656.009495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.009495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.009495 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -191.018 Base-Backbone interact. energy: -0.774 local terms energy: -203.238285 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -60.535 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.900191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900191 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -188.006 Base-Backbone interact. energy: -0.245 local terms energy: -179.757632 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -53.263 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -558.345660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345660 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -165.437 Base-Backbone interact. energy: 0.144 local terms energy: -169.237990 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -478.697665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.697665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.697665 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.813 local terms energy: -159.300132 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -510.753025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.753025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753025 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -162.546 Base-Backbone interact. energy: -1.726 local terms energy: -171.715204 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -41.756 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -403.478507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478507 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -117.851 Base-Backbone interact. energy: 1.908 local terms energy: -157.630621 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -33.627 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -328.576678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576678 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.056 local terms energy: -118.623904 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -178.903373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.903373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.903373 (E_RNA) where: Base-Base interactions energy: -63.454 where: short stacking energy: -43.150 Base-Backbone interact. energy: 1.213 local terms energy: -116.662434 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: 5.383 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: 418 Temperature: 1.350000 Total energy: -169.890272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.890272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.890272 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -44.395 Base-Backbone interact. energy: 0.167 local terms energy: -100.676047 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -661.063996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.063996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.063996 (E_RNA) where: Base-Base interactions energy: -455.110 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.730 local terms energy: -205.224786 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -62.143 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -610.867718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867718 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -191.944 Base-Backbone interact. energy: -0.270 local terms energy: -191.458362 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -62.425 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -651.284030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.284030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.284030 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.004 local terms energy: -212.493453 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -63.018 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -549.536164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536164 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -166.641 Base-Backbone interact. energy: -1.529 local terms energy: -180.800922 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -506.007274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.007274 (E_RNA) where: Base-Base interactions energy: -337.367 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.784 local terms energy: -167.855851 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -513.763466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.763466 (E_RNA) where: Base-Base interactions energy: -352.734 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.892 local terms energy: -160.137469 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -411.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233156 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.021 local terms energy: -158.643089 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -30.288 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -348.590776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.590776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.590776 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.977 local terms energy: -140.806736 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -222.992906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.992906 (E_RNA) where: Base-Base interactions energy: -106.273 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.494 local terms energy: -116.225197 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 1.222 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -177.823284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823284 (E_RNA) where: Base-Base interactions energy: -78.004 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.498 local terms energy: -99.321752 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -663.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.526170 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -209.386 Base-Backbone interact. energy: 1.653 local terms energy: -212.937902 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -32.962 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.795058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795058 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.279 local terms energy: -186.844967 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.676 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -643.233372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.233372 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -190.625 Base-Backbone interact. energy: -0.036 local terms energy: -207.869367 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -61.578 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -552.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943465 (E_RNA) where: Base-Base interactions energy: -369.039 where: short stacking energy: -176.309 Base-Backbone interact. energy: -1.570 local terms energy: -182.334249 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -491.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996680 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -137.180 Base-Backbone interact. energy: -1.974 local terms energy: -169.624721 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -459.997378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997378 (E_RNA) where: Base-Base interactions energy: -313.857 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.012 local terms energy: -146.127820 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -432.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.409529 (E_RNA) where: Base-Base interactions energy: -270.875 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.168 local terms energy: -161.366641 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -32.495 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -358.293900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.293900 (E_RNA) where: Base-Base interactions energy: -225.506 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.679 local terms energy: -132.109182 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -12.787 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -187.186009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.186009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.186009 (E_RNA) where: Base-Base interactions energy: -74.033 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.337 local terms energy: -112.816139 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -220.188603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188603 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -67.086 Base-Backbone interact. energy: 1.076 local terms energy: -100.042085 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -669.284283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.284283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284283 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.079 local terms energy: -219.784580 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -30.803 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -651.991518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.991518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991518 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -190.762 Base-Backbone interact. energy: -0.382 local terms energy: -203.377035 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -57.957 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -601.696244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696244 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -175.201 Base-Backbone interact. energy: -0.710 local terms energy: -192.573546 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -554.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711728 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.949 local terms energy: -179.337450 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -494.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206435 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -148.711 Base-Backbone interact. energy: -1.113 local terms energy: -157.970982 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -34.826 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -496.873766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.873766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873766 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.357 local terms energy: -145.988329 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.053 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -403.358752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.358752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358752 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -129.534 Base-Backbone interact. energy: -1.130 local terms energy: -149.898140 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -33.835 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -362.316011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.316011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.316011 (E_RNA) where: Base-Base interactions energy: -224.344 where: short stacking energy: -110.177 Base-Backbone interact. energy: 0.106 local terms energy: -138.078527 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -21.715 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -185.896066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.896066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.896066 (E_RNA) where: Base-Base interactions energy: -75.505 where: short stacking energy: -52.963 Base-Backbone interact. energy: 0.011 local terms energy: -110.402199 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: 4.763 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -257.566456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.566456 (E_RNA) where: Base-Base interactions energy: -145.839 where: short stacking energy: -64.993 Base-Backbone interact. energy: 0.628 local terms energy: -112.356108 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -671.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.545864 (E_RNA) where: Base-Base interactions energy: -460.906 where: short stacking energy: -202.541 Base-Backbone interact. energy: 0.542 local terms energy: -211.181336 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -28.163 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -662.985467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985467 (E_RNA) where: Base-Base interactions energy: -456.879 where: short stacking energy: -198.687 Base-Backbone interact. energy: -0.585 local terms energy: -205.522013 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -32.906 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.493506 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.495 local terms energy: -188.758490 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -51.667 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -595.215153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215153 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.459 local terms energy: -186.696273 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -504.630849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.630849 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -160.720 Base-Backbone interact. energy: -1.095 local terms energy: -143.917358 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -462.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195086 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.201 local terms energy: -142.112062 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -371.335792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335792 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.051 local terms energy: -154.346429 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -369.474263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.474263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.474263 (E_RNA) where: Base-Base interactions energy: -215.287 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.414 local terms energy: -153.773622 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -23.447 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -258.497654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497654 (E_RNA) where: Base-Base interactions energy: -139.000 where: short stacking energy: -82.284 Base-Backbone interact. energy: 1.433 local terms energy: -120.930267 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -156.367380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.367380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.367380 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -46.769 Base-Backbone interact. energy: 0.028 local terms energy: -105.538829 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -685.734364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.734364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.734364 (E_RNA) where: Base-Base interactions energy: -468.551 where: short stacking energy: -216.940 Base-Backbone interact. energy: -0.139 local terms energy: -217.043948 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -655.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.405661 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -196.327 Base-Backbone interact. energy: -0.491 local terms energy: -207.874206 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -570.131702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131702 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -169.341 Base-Backbone interact. energy: -1.019 local terms energy: -184.657887 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -32.485 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -601.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224001 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -187.455 Base-Backbone interact. energy: 0.635 local terms energy: -181.040028 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.716 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -500.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702780 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -166.308 Base-Backbone interact. energy: -1.044 local terms energy: -167.152228 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -475.052384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.052384 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -131.219 Base-Backbone interact. energy: -1.240 local terms energy: -153.687300 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -352.750753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.750753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750753 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -99.534 Base-Backbone interact. energy: 0.605 local terms energy: -144.571815 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -355.659865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.659865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.659865 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -101.684 Base-Backbone interact. energy: 0.194 local terms energy: -127.171894 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -248.394079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.394079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.394079 (E_RNA) where: Base-Base interactions energy: -129.531 where: short stacking energy: -78.098 Base-Backbone interact. energy: 3.122 local terms energy: -121.984957 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -163.107473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.107473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107473 (E_RNA) where: Base-Base interactions energy: -57.651 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.725 local terms energy: -104.731292 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -676.634564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.634564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.634564 (E_RNA) where: Base-Base interactions energy: -471.697 where: short stacking energy: -212.137 Base-Backbone interact. energy: -0.025 local terms energy: -204.913304 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -662.885879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.885879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885879 (E_RNA) where: Base-Base interactions energy: -459.589 where: short stacking energy: -207.180 Base-Backbone interact. energy: -0.110 local terms energy: -203.187094 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -62.004 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -606.987904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987904 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.224 local terms energy: -195.612708 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -543.167023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167023 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -173.007 Base-Backbone interact. energy: 0.150 local terms energy: -178.790456 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -521.950941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950941 (E_RNA) where: Base-Base interactions energy: -343.170 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.755 local terms energy: -178.026148 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -477.522334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.522334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.522334 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.814 local terms energy: -156.418293 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -28.966 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -371.055062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.055062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.055062 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.514 local terms energy: -150.480225 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -368.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.610308 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.355 local terms energy: -142.431570 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -238.084186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.084186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084186 (E_RNA) where: Base-Base interactions energy: -111.810 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.827 local terms energy: -125.446968 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -157.323160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.323160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.323160 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -46.369 Base-Backbone interact. energy: 2.072 local terms energy: -103.120244 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -667.551400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.551400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.551400 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.366 local terms energy: -205.917050 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -55.024 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -658.969010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.969010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.969010 (E_RNA) where: Base-Base interactions energy: -456.200 where: short stacking energy: -209.896 Base-Backbone interact. energy: -0.070 local terms energy: -202.699086 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836245 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.345 local terms energy: -179.049974 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -536.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403371 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.207 local terms energy: -177.665258 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -534.867779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867779 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -166.984 Base-Backbone interact. energy: 1.670 local terms energy: -165.721842 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -472.664497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.664497 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -137.280 Base-Backbone interact. energy: 0.585 local terms energy: -158.687683 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -397.906587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.906587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.906587 (E_RNA) where: Base-Base interactions energy: -248.054 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.838 local terms energy: -149.014402 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.090 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -253.951999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951999 (E_RNA) where: Base-Base interactions energy: -128.287 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.347 local terms energy: -125.318156 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -286.076389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.076389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076389 (E_RNA) where: Base-Base interactions energy: -158.898 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.903 local terms energy: -126.275593 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -163.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.633055 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -50.347 Base-Backbone interact. energy: 0.490 local terms energy: -99.952635 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -673.120639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.120639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.120639 (E_RNA) where: Base-Base interactions energy: -461.616 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.125 local terms energy: -211.379699 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -654.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.283722 (E_RNA) where: Base-Base interactions energy: -456.921 where: short stacking energy: -192.981 Base-Backbone interact. energy: -1.268 local terms energy: -196.094137 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -605.170280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170280 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.088 local terms energy: -189.902265 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043483 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -167.576 Base-Backbone interact. energy: -1.211 local terms energy: -187.521170 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -49.068 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: 426 Temperature: 1.100000 Total energy: -498.795098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.795098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795098 (E_RNA) where: Base-Base interactions energy: -333.511 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.972 local terms energy: -164.311970 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -514.458792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458792 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.828 local terms energy: -172.888652 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -371.986437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.986437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.986437 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.845 local terms energy: -131.472566 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -253.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.933358 (E_RNA) where: Base-Base interactions energy: -135.556 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.206 local terms energy: -118.171588 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -21.410 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -297.743550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.743550 (E_RNA) where: Base-Base interactions energy: -161.393 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.562 local terms energy: -134.788169 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.521 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -160.816618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.816618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.816618 (E_RNA) where: Base-Base interactions energy: -64.538 where: short stacking energy: -58.018 Base-Backbone interact. energy: 0.178 local terms energy: -96.456342 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -9.960 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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -668.485104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.485104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.485104 (E_RNA) where: Base-Base interactions energy: -468.231 where: short stacking energy: -208.329 Base-Backbone interact. energy: -0.031 local terms energy: -200.222839 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -61.914 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -657.496577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.496577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.496577 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -195.493 Base-Backbone interact. energy: -0.124 local terms energy: -218.661658 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -605.756092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756092 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -188.403 Base-Backbone interact. energy: -1.242 local terms energy: -195.797445 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.599489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599489 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -179.350 Base-Backbone interact. energy: -0.508 local terms energy: -189.733879 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -51.888 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: 427 Temperature: 1.100000 Total energy: -485.532082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.532082 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.615 local terms energy: -164.165775 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -512.357936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357936 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -154.197 Base-Backbone interact. energy: 1.343 local terms energy: -171.089580 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -47.477 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -427.518597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.518597 (E_RNA) where: Base-Base interactions energy: -284.342 where: short stacking energy: -126.742 Base-Backbone interact. energy: 3.143 local terms energy: -146.319642 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -359.781336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.781336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.781336 (E_RNA) where: Base-Base interactions energy: -223.601 where: short stacking energy: -124.005 Base-Backbone interact. energy: 0.190 local terms energy: -136.369978 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -242.669512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.669512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.669512 (E_RNA) where: Base-Base interactions energy: -122.447 where: short stacking energy: -70.289 Base-Backbone interact. energy: 0.200 local terms energy: -120.422450 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -189.203623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.203623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.203623 (E_RNA) where: Base-Base interactions energy: -78.287 where: short stacking energy: -64.681 Base-Backbone interact. energy: -2.434 local terms energy: -108.482579 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -671.040573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.040573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.040573 (E_RNA) where: Base-Base interactions energy: -456.440 where: short stacking energy: -197.211 Base-Backbone interact. energy: -0.442 local terms energy: -214.158600 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -60.983 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -643.384604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.384604 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -191.222 Base-Backbone interact. energy: 0.252 local terms energy: -195.186002 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -57.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -617.427013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.427013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.427013 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.644 local terms energy: -207.791549 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.703397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703397 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -178.591 Base-Backbone interact. energy: -1.263 local terms energy: -182.910427 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -48.673 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: 428 Temperature: 1.100000 Total energy: -528.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.428670 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.314 local terms energy: -177.293292 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.099 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -498.553667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553667 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.683 local terms energy: -173.226445 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -44.181 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -460.760885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.760885 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -130.867 Base-Backbone interact. energy: 0.282 local terms energy: -166.114795 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -324.876025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876025 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.368 local terms energy: -130.534476 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -21.808 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -260.927776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.927776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.927776 (E_RNA) where: Base-Base interactions energy: -128.609 where: short stacking energy: -75.685 Base-Backbone interact. energy: 0.969 local terms energy: -133.287420 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -156.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.215050 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -40.596 Base-Backbone interact. energy: 0.072 local terms energy: -106.859357 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -14.383 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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -677.016026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.016026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.016026 (E_RNA) where: Base-Base interactions energy: -457.590 where: short stacking energy: -200.383 Base-Backbone interact. energy: -0.000 local terms energy: -219.425603 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -31.066 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -656.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889608 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -207.940 Base-Backbone interact. energy: 1.626 local terms energy: -202.455964 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -29.521 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -607.309064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309064 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -197.064 Base-Backbone interact. energy: -0.016 local terms energy: -183.609861 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -569.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933727 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -177.879 Base-Backbone interact. energy: -1.144 local terms energy: -187.015404 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -581.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094381 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.673 local terms energy: -185.989071 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -56.203 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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -505.023341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.023341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023341 (E_RNA) where: Base-Base interactions energy: -333.548 where: short stacking energy: -147.471 Base-Backbone interact. energy: 0.693 local terms energy: -172.168016 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -470.849017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849017 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -145.675 Base-Backbone interact. energy: -1.450 local terms energy: -149.853149 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -327.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.440582 (E_RNA) where: Base-Base interactions energy: -174.285 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.243 local terms energy: -152.912213 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -223.553046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.553046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.553046 (E_RNA) where: Base-Base interactions energy: -111.141 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.708 local terms energy: -111.703570 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -171.503264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.503264 (E_RNA) where: Base-Base interactions energy: -56.076 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.535 local terms energy: -114.892027 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -671.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.440064 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -205.263 Base-Backbone interact. energy: -0.107 local terms energy: -217.666390 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -655.873827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873827 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -203.949 Base-Backbone interact. energy: -1.179 local terms energy: -208.303596 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934638 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -190.827 Base-Backbone interact. energy: -0.977 local terms energy: -186.782662 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.671 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.864039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864039 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -182.069 Base-Backbone interact. energy: 0.026 local terms energy: -185.851835 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -54.883 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -559.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095929 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.196 local terms energy: -180.216807 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.210 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -489.301401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.301401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301401 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.532 local terms energy: -167.288151 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -467.034665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.034665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.034665 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.042 local terms energy: -157.825540 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -324.756222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756222 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -94.327 Base-Backbone interact. energy: 0.530 local terms energy: -130.164323 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -180.004555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.004555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.004555 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.549 local terms energy: -119.204921 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -198.722756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.722756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722756 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.472 local terms energy: -113.802621 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -667.301434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.301434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.301434 (E_RNA) where: Base-Base interactions energy: -458.892 where: short stacking energy: -186.085 Base-Backbone interact. energy: -0.188 local terms energy: -208.221094 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -649.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.853682 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -197.641 Base-Backbone interact. energy: -0.051 local terms energy: -202.778424 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -554.391767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391767 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -166.512 Base-Backbone interact. energy: -1.098 local terms energy: -179.528853 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -45.122 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -581.222984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222984 (E_RNA) where: Base-Base interactions energy: -392.931 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.138 local terms energy: -188.154386 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -569.775192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775192 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -164.120 Base-Backbone interact. energy: -1.004 local terms energy: -186.564090 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -481.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170708 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -152.413 Base-Backbone interact. energy: 0.237 local terms energy: -157.411848 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -40.720 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -486.431044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.431044 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.712 local terms energy: -160.761776 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -304.026643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.026643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.026643 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.472 local terms energy: -124.522480 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -17.882 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -182.688861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.688861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.688861 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.329 local terms energy: -123.858203 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -175.344620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.344620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.344620 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -52.756 Base-Backbone interact. energy: 0.948 local terms energy: -123.725332 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -672.564902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.564902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.564902 (E_RNA) where: Base-Base interactions energy: -461.344 where: short stacking energy: -195.756 Base-Backbone interact. energy: -0.082 local terms energy: -211.138947 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -58.982 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -660.314490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.314490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.314490 (E_RNA) where: Base-Base interactions energy: -461.743 where: short stacking energy: -209.862 Base-Backbone interact. energy: -0.805 local terms energy: -197.766053 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -23.191 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -564.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794253 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -178.037 Base-Backbone interact. energy: -0.049 local terms energy: -176.980501 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -574.267037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267037 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -179.482 Base-Backbone interact. energy: -0.840 local terms energy: -175.671290 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -579.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359520 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -185.659 Base-Backbone interact. energy: -1.947 local terms energy: -183.222053 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -24.338 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -502.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.320767 (E_RNA) where: Base-Base interactions energy: -330.951 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.863 local terms energy: -170.506569 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.424 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -511.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.496881 (E_RNA) where: Base-Base interactions energy: -344.586 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.693 local terms energy: -166.218160 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.166 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -329.795097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.795097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.795097 (E_RNA) where: Base-Base interactions energy: -200.982 where: short stacking energy: -111.127 Base-Backbone interact. energy: 0.280 local terms energy: -129.092548 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -183.743096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.743096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.743096 (E_RNA) where: Base-Base interactions energy: -72.212 where: short stacking energy: -64.758 Base-Backbone interact. energy: -2.499 local terms energy: -109.031835 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -245.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.921514 (E_RNA) where: Base-Base interactions energy: -124.105 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.323 local terms energy: -121.493491 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -679.044541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.044541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.044541 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.028 local terms energy: -215.699885 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -61.857 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -660.112560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.112560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.112560 (E_RNA) where: Base-Base interactions energy: -456.768 where: short stacking energy: -206.982 Base-Backbone interact. energy: -0.015 local terms energy: -203.329554 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -58.379 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -576.234349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234349 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.516 local terms energy: -189.783875 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.754 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: 433 Temperature: 1.050000 Total energy: -584.339516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339516 (E_RNA) where: Base-Base interactions energy: -393.126 where: short stacking energy: -168.077 Base-Backbone interact. energy: 0.735 local terms energy: -191.948120 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -568.333907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333907 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -172.879 Base-Backbone interact. energy: 0.708 local terms energy: -180.853134 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -504.467276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.467276 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.405 local terms energy: -160.772473 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -39.407 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -464.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639205 (E_RNA) where: Base-Base interactions energy: -297.089 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.210 local terms energy: -167.340081 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -192.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.728940 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -50.971 Base-Backbone interact. energy: 0.022 local terms energy: -121.722669 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -299.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.372934 (E_RNA) where: Base-Base interactions energy: -188.410 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.225 local terms energy: -110.738161 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -245.652334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.652334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652334 (E_RNA) where: Base-Base interactions energy: -129.966 where: short stacking energy: -74.478 Base-Backbone interact. energy: 3.345 local terms energy: -119.030450 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -668.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.788703 (E_RNA) where: Base-Base interactions energy: -462.917 where: short stacking energy: -214.706 Base-Backbone interact. energy: -0.078 local terms energy: -205.794082 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -656.004029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.004029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.004029 (E_RNA) where: Base-Base interactions energy: -452.531 where: short stacking energy: -195.018 Base-Backbone interact. energy: -0.099 local terms energy: -203.373712 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.564699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564699 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.399 local terms energy: -191.819195 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -571.751158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751158 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -161.890 Base-Backbone interact. energy: -1.303 local terms energy: -186.565885 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -518.105849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105849 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.412 local terms energy: -177.761234 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -41.603 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: 434 Temperature: 1.150000 Total energy: -565.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026817 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.077 local terms energy: -167.713910 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -55.207 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -465.449466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.449466 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -138.476 Base-Backbone interact. energy: -1.521 local terms energy: -144.107126 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -219.727654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.727654 (E_RNA) where: Base-Base interactions energy: -84.523 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.499 local terms energy: -134.706038 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -314.566605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.566605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.566605 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -96.724 Base-Backbone interact. energy: -1.273 local terms energy: -124.342910 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -23.963 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: 434 Temperature: 1.350000 Total energy: -241.563232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.563232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.563232 (E_RNA) where: Base-Base interactions energy: -127.036 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.345 local terms energy: -114.181686 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -674.594697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.594697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.594697 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.292 local terms energy: -218.289442 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -34.323 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -657.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.843066 (E_RNA) where: Base-Base interactions energy: -453.763 where: short stacking energy: -207.052 Base-Backbone interact. energy: 0.820 local terms energy: -204.900196 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -589.000205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000205 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.923 local terms energy: -177.804360 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -561.847345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.847345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847345 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -168.884 Base-Backbone interact. energy: -1.272 local terms energy: -171.290100 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -502.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.393749 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.432 local terms energy: -171.231273 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -544.368367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368367 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -159.813 Base-Backbone interact. energy: -1.114 local terms energy: -170.549862 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.775 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -452.312974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.312974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312974 (E_RNA) where: Base-Base interactions energy: -290.131 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.531 local terms energy: -161.650557 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -333.746196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.746196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.746196 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -88.089 Base-Backbone interact. energy: -1.384 local terms energy: -131.830662 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -177.669707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.669707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.669707 (E_RNA) where: Base-Base interactions energy: -60.529 where: short stacking energy: -56.397 Base-Backbone interact. energy: 2.173 local terms energy: -119.313940 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -223.595632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.595632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.595632 (E_RNA) where: Base-Base interactions energy: -107.828 where: short stacking energy: -61.938 Base-Backbone interact. energy: 0.624 local terms energy: -116.392274 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -668.369402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.369402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.369402 (E_RNA) where: Base-Base interactions energy: -454.101 where: short stacking energy: -207.078 Base-Backbone interact. energy: -0.572 local terms energy: -213.696429 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -670.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283121 (E_RNA) where: Base-Base interactions energy: -450.551 where: short stacking energy: -205.728 Base-Backbone interact. energy: 0.937 local terms energy: -220.669235 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -573.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596796 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -162.456 Base-Backbone interact. energy: -1.196 local terms energy: -188.692135 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.049 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716488 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.654 local terms energy: -189.051852 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -515.110996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.110996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110996 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -160.902 Base-Backbone interact. energy: -2.036 local terms energy: -166.267262 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -491.698491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698491 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -144.499 Base-Backbone interact. energy: -1.149 local terms energy: -175.755866 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -446.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.570416 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.986 local terms energy: -149.842468 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -387.368022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.368022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.368022 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.917 local terms energy: -157.805301 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -190.423551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423551 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -58.258 Base-Backbone interact. energy: 2.410 local terms energy: -124.315388 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -176.443067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.443067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.443067 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -63.402 Base-Backbone interact. energy: -1.652 local terms energy: -104.734785 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -659.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.610801 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -194.595 Base-Backbone interact. energy: -0.105 local terms energy: -206.162828 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -60.509 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -653.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.208766 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -195.386 Base-Backbone interact. energy: 0.145 local terms energy: -204.288788 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -27.982 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -570.330311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330311 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.008 local terms energy: -177.795153 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -538.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245763 (E_RNA) where: Base-Base interactions energy: -350.038 where: short stacking energy: -161.319 Base-Backbone interact. energy: -1.064 local terms energy: -187.144374 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -44.343 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.349846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349846 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -164.856 Base-Backbone interact. energy: 0.002 local terms energy: -185.844251 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -446.620564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620564 (E_RNA) where: Base-Base interactions energy: -295.526 where: short stacking energy: -133.966 Base-Backbone interact. energy: -1.102 local terms energy: -149.992002 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -492.936852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.936852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.936852 (E_RNA) where: Base-Base interactions energy: -320.690 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.965 local terms energy: -171.282176 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -347.335976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.335976 (E_RNA) where: Base-Base interactions energy: -232.430 where: short stacking energy: -111.238 Base-Backbone interact. energy: 0.051 local terms energy: -114.956804 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -13.714 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -182.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373521 (E_RNA) where: Base-Base interactions energy: -63.206 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.390 local terms energy: -118.777777 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -197.044794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.044794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.044794 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -49.653 Base-Backbone interact. energy: -1.176 local terms energy: -107.931756 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -671.694568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694568 (E_RNA) where: Base-Base interactions energy: -464.074 where: short stacking energy: -198.145 Base-Backbone interact. energy: -0.959 local terms energy: -206.661748 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -58.976 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -659.964166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.964166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.964166 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -203.693 Base-Backbone interact. energy: -0.004 local terms energy: -205.074847 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570577 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.606 local terms energy: -178.475804 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -567.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133332 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -173.260 Base-Backbone interact. energy: 2.946 local terms energy: -172.267856 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -554.905839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905839 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.485 local terms energy: -174.347818 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -491.090731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.090731 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -157.452 Base-Backbone interact. energy: -1.296 local terms energy: -139.177572 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.577 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -512.847626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.847626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847626 (E_RNA) where: Base-Base interactions energy: -337.524 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.577 local terms energy: -174.746711 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -366.253847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.253847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.253847 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -114.707 Base-Backbone interact. energy: -1.069 local terms energy: -125.826136 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -18.909 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: 438 Temperature: 1.300000 Total energy: -186.344099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.344099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.344099 (E_RNA) where: Base-Base interactions energy: -74.551 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.756 local terms energy: -111.036959 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -167.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835858 (E_RNA) where: Base-Base interactions energy: -66.906 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.548 local terms energy: -100.381795 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -666.988558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.988558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.988558 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -203.674 Base-Backbone interact. energy: -0.320 local terms energy: -205.540041 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -63.902 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -666.982573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.982573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.982573 (E_RNA) where: Base-Base interactions energy: -452.975 where: short stacking energy: -205.156 Base-Backbone interact. energy: -0.074 local terms energy: -213.933625 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -564.839646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839646 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -151.445 Base-Backbone interact. energy: -1.208 local terms energy: -175.120064 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -40.069 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -568.469572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469572 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -177.519 Base-Backbone interact. energy: 0.574 local terms energy: -183.074400 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -559.459139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459139 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -171.431 Base-Backbone interact. energy: 0.036 local terms energy: -189.240108 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -45.874 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -474.913335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.913335 (E_RNA) where: Base-Base interactions energy: -307.086 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.851 local terms energy: -166.975731 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -38.069 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -471.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.298212 (E_RNA) where: Base-Base interactions energy: -306.031 where: short stacking energy: -144.120 Base-Backbone interact. energy: 0.903 local terms energy: -166.169547 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -382.914554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914554 (E_RNA) where: Base-Base interactions energy: -239.868 where: short stacking energy: -108.445 Base-Backbone interact. energy: -1.073 local terms energy: -141.973261 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -198.354740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.354740 (E_RNA) where: Base-Base interactions energy: -83.993 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.491 local terms energy: -113.870680 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: 6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -164.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.426969 (E_RNA) where: Base-Base interactions energy: -55.478 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.103 local terms energy: -108.845851 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -659.773372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.773372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.773372 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -204.854 Base-Backbone interact. energy: -1.271 local terms energy: -212.019169 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -62.090 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -678.787068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.787068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.787068 (E_RNA) where: Base-Base interactions energy: -473.044 where: short stacking energy: -205.181 Base-Backbone interact. energy: -0.244 local terms energy: -205.499615 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -30.845 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -565.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055596 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -180.274 Base-Backbone interact. energy: 0.871 local terms energy: -178.040244 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -548.260466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.260466 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.820 local terms energy: -174.762554 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -574.549033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549033 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -175.686 Base-Backbone interact. energy: -1.179 local terms energy: -190.735409 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -527.026604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026604 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -151.769 Base-Backbone interact. energy: 0.511 local terms energy: -185.338197 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -481.707446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.707446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707446 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -141.699 Base-Backbone interact. energy: -2.256 local terms energy: -161.663484 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -372.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417390 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.329 local terms energy: -137.548896 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -24.780 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: 440 Temperature: 1.300000 Total energy: -204.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.752530 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.673 local terms energy: -106.845825 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -167.760054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.760054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.760054 (E_RNA) where: Base-Base interactions energy: -48.604 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.737 local terms energy: -118.419419 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -669.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.871540 (E_RNA) where: Base-Base interactions energy: -458.572 where: short stacking energy: -200.977 Base-Backbone interact. energy: -1.049 local terms energy: -210.251487 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -57.872 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -665.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011100 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -206.620 Base-Backbone interact. energy: -0.584 local terms energy: -197.749424 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -60.117 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.462259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462259 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.048 local terms energy: -195.900459 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -563.058922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058922 (E_RNA) where: Base-Base interactions energy: -376.833 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.579 local terms energy: -185.647293 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -526.851925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851925 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -156.883 Base-Backbone interact. energy: -1.452 local terms energy: -165.747427 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -517.412325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.412325 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.760 local terms energy: -181.517125 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -449.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.099556 (E_RNA) where: Base-Base interactions energy: -293.215 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.781 local terms energy: -155.104251 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -28.674 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -356.414639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.414639 (E_RNA) where: Base-Base interactions energy: -201.772 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.885 local terms energy: -153.758237 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -188.541725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.541725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.541725 (E_RNA) where: Base-Base interactions energy: -72.556 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.852 local terms energy: -115.133806 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.410 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: 441 Temperature: 1.350000 Total energy: -179.997308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997308 (E_RNA) where: Base-Base interactions energy: -71.584 where: short stacking energy: -54.021 Base-Backbone interact. energy: 0.785 local terms energy: -109.198463 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -669.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.480202 (E_RNA) where: Base-Base interactions energy: -464.072 where: short stacking energy: -205.139 Base-Backbone interact. energy: 0.182 local terms energy: -205.590758 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -26.218 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -651.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.741180 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.767 local terms energy: -209.868507 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -599.137410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137410 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -195.270 Base-Backbone interact. energy: -1.452 local terms energy: -192.252532 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -58.396 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -586.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243588 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.034 local terms energy: -184.775094 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -533.752499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752499 (E_RNA) where: Base-Base interactions energy: -365.695 where: short stacking energy: -157.082 Base-Backbone interact. energy: -1.269 local terms energy: -166.789321 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -44.218 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -503.133978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133978 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.775 local terms energy: -171.712725 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -448.058522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.058522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.058522 (E_RNA) where: Base-Base interactions energy: -302.223 where: short stacking energy: -124.168 Base-Backbone interact. energy: -1.062 local terms energy: -144.773480 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.258 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -345.853735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.853735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.853735 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.246 local terms energy: -142.472885 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -169.201875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.201875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.201875 (E_RNA) where: Base-Base interactions energy: -48.645 where: short stacking energy: -42.658 Base-Backbone interact. energy: 0.154 local terms energy: -120.710898 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -178.274377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.274377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.274377 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.368 local terms energy: -101.299699 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -685.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.725358 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -209.215 Base-Backbone interact. energy: -0.109 local terms energy: -206.672458 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -59.146 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -656.669407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.669407 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -205.950 Base-Backbone interact. energy: -0.011 local terms energy: -204.866477 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -63.660 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.885247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885247 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -184.211 Base-Backbone interact. energy: -0.706 local terms energy: -203.083568 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -55.941 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -565.522641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522641 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.276 local terms energy: -173.865726 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -540.384398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384398 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.111 local terms energy: -165.040942 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -466.755787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.755787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.755787 (E_RNA) where: Base-Base interactions energy: -303.980 where: short stacking energy: -134.902 Base-Backbone interact. energy: 0.567 local terms energy: -163.343105 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -494.811671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.811671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811671 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.440 local terms energy: -163.724945 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -309.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.579202 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -96.642 Base-Backbone interact. energy: -1.655 local terms energy: -144.019992 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -182.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798970 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.341 local terms energy: -105.790370 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.209 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -174.728039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.728039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.728039 (E_RNA) where: Base-Base interactions energy: -67.880 where: short stacking energy: -55.311 Base-Backbone interact. energy: -1.354 local terms energy: -105.494236 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -671.061919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.061919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.061919 (E_RNA) where: Base-Base interactions energy: -474.041 where: short stacking energy: -207.134 Base-Backbone interact. energy: 1.053 local terms energy: -198.073678 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -653.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.584618 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.632 local terms energy: -211.901386 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -61.274 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -597.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371435 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -177.745 Base-Backbone interact. energy: 0.106 local terms energy: -199.126424 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -585.649633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649633 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -184.801 Base-Backbone interact. energy: -1.143 local terms energy: -199.165453 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -529.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.666897 (E_RNA) where: Base-Base interactions energy: -345.836 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.860 local terms energy: -182.970460 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -467.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.997373 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.333 local terms energy: -147.565133 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -501.201475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201475 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.452 local terms energy: -171.390561 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -17.502 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -320.618230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618230 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.658 local terms energy: -136.715120 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -175.102965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.102965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.102965 (E_RNA) where: Base-Base interactions energy: -82.191 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.598 local terms energy: -92.313905 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: 8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -175.832021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.832021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.832021 (E_RNA) where: Base-Base interactions energy: -64.904 where: short stacking energy: -58.070 Base-Backbone interact. energy: -1.867 local terms energy: -109.060387 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -678.411387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.411387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.411387 (E_RNA) where: Base-Base interactions energy: -476.771 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.276 local terms energy: -201.364409 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -648.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.990009 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.256 local terms energy: -211.092862 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -588.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916228 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -185.206 Base-Backbone interact. energy: -0.136 local terms energy: -188.988251 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -553.749915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749915 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -162.105 Base-Backbone interact. energy: 1.798 local terms energy: -181.653568 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -573.298869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298869 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -186.661 Base-Backbone interact. energy: -0.381 local terms energy: -179.000387 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -500.205776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205776 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -135.876 Base-Backbone interact. energy: 0.185 local terms energy: -170.362324 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -43.361 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -464.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254503 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -143.516 Base-Backbone interact. energy: 0.246 local terms energy: -146.595504 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -314.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979143 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -85.234 Base-Backbone interact. energy: 0.640 local terms energy: -141.477195 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -20.408 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -206.138675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138675 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -60.035 Base-Backbone interact. energy: 1.505 local terms energy: -124.240302 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.814 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -171.319279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.319279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.319279 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.236 local terms energy: -105.982706 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -657.210990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.210990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.210990 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -195.532 Base-Backbone interact. energy: -0.383 local terms energy: -212.304360 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -656.782815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.782815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.782815 (E_RNA) where: Base-Base interactions energy: -457.587 where: short stacking energy: -201.704 Base-Backbone interact. energy: -0.066 local terms energy: -199.130690 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -55.875 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -566.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649676 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -170.775 Base-Backbone interact. energy: 0.531 local terms energy: -182.870970 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -580.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183713 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -182.452 Base-Backbone interact. energy: -0.359 local terms energy: -187.863020 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -567.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982064 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.577 local terms energy: -186.281930 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -54.345 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -508.332209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332209 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.324 local terms energy: -168.109065 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -448.577866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.577866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.577866 (E_RNA) where: Base-Base interactions energy: -296.741 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.685 local terms energy: -151.151733 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -318.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.678521 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.324 local terms energy: -125.708623 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -187.754806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.754806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.754806 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -56.274 Base-Backbone interact. energy: 0.137 local terms energy: -114.601645 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: 2.145 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -169.302806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.302806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.302806 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.001 local terms energy: -115.087271 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: 3.906 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -671.467462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.467462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.467462 (E_RNA) where: Base-Base interactions energy: -465.348 where: short stacking energy: -205.947 Base-Backbone interact. energy: -1.190 local terms energy: -204.929031 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -60.043 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -667.955374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.955374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.955374 (E_RNA) where: Base-Base interactions energy: -460.572 where: short stacking energy: -203.515 Base-Backbone interact. energy: 0.301 local terms energy: -207.683772 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -557.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494182 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.250 local terms energy: -185.349914 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.035 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.596777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596777 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -177.595 Base-Backbone interact. energy: -1.241 local terms energy: -195.168212 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -551.323552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323552 (E_RNA) where: Base-Base interactions energy: -375.454 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.155 local terms energy: -175.713648 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -24.890 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -518.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.715133 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -164.670 Base-Backbone interact. energy: 1.931 local terms energy: -161.500805 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -456.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.906677 (E_RNA) where: Base-Base interactions energy: -311.023 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.551 local terms energy: -145.332392 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -342.417960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.417960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.417960 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.646 local terms energy: -137.517814 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -221.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.679655 (E_RNA) where: Base-Base interactions energy: -95.763 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.588 local terms energy: -125.328707 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -18.295 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -167.195096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.195096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.195096 (E_RNA) where: Base-Base interactions energy: -69.584 where: short stacking energy: -53.091 Base-Backbone interact. energy: -1.096 local terms energy: -96.514939 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -667.973659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.973659 (E_RNA) where: Base-Base interactions energy: -471.956 where: short stacking energy: -213.084 Base-Backbone interact. energy: -0.114 local terms energy: -195.903894 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -650.404943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.404943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.404943 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -201.512 Base-Backbone interact. energy: 1.759 local terms energy: -198.612874 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -567.633251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633251 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -173.477 Base-Backbone interact. energy: -1.443 local terms energy: -192.909036 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -576.991019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991019 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.129 local terms energy: -181.273901 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -514.128697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.128697 (E_RNA) where: Base-Base interactions energy: -343.768 where: short stacking energy: -153.811 Base-Backbone interact. energy: 0.022 local terms energy: -170.383211 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.013 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -533.061128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061128 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -162.077 Base-Backbone interact. energy: -1.166 local terms energy: -163.625345 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -452.810188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.810188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.810188 (E_RNA) where: Base-Base interactions energy: -319.331 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.354 local terms energy: -133.125255 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -320.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.445247 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -89.515 Base-Backbone interact. energy: 2.429 local terms energy: -123.204896 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -10.268 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -220.448062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448062 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.417 local terms energy: -130.511735 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -15.053 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -173.248456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.248456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.248456 (E_RNA) where: Base-Base interactions energy: -71.587 where: short stacking energy: -50.094 Base-Backbone interact. energy: 0.260 local terms energy: -101.921533 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -667.522813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.522813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.522813 (E_RNA) where: Base-Base interactions energy: -463.866 where: short stacking energy: -205.309 Base-Backbone interact. energy: -0.066 local terms energy: -203.591055 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -661.060885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.060885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.060885 (E_RNA) where: Base-Base interactions energy: -455.478 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.005 local terms energy: -205.577685 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -560.566133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566133 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.132 local terms energy: -171.316766 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -574.822605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822605 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.582 local terms energy: -193.464450 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -544.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370314 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -165.477 Base-Backbone interact. energy: -1.144 local terms energy: -191.150775 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -515.014822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014822 (E_RNA) where: Base-Base interactions energy: -340.986 where: short stacking energy: -155.576 Base-Backbone interact. energy: 0.881 local terms energy: -174.910045 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -40.922 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -451.888747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.888747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888747 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -119.769 Base-Backbone interact. energy: 0.386 local terms energy: -147.231866 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -333.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.792345 (E_RNA) where: Base-Base interactions energy: -193.667 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.390 local terms energy: -139.735423 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -21.528 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: 449 Temperature: 1.300000 Total energy: -190.652764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.652764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.652764 (E_RNA) where: Base-Base interactions energy: -66.549 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.439 local terms energy: -123.665491 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -176.445682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.445682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.445682 (E_RNA) where: Base-Base interactions energy: -74.734 where: short stacking energy: -65.210 Base-Backbone interact. energy: -0.457 local terms energy: -101.255575 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -683.436719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.436719 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -209.696 Base-Backbone interact. energy: -1.023 local terms energy: -232.607320 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -649.431076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.431076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.431076 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -188.743 Base-Backbone interact. energy: -0.089 local terms energy: -202.907146 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -604.301296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.301296 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -187.574 Base-Backbone interact. energy: -1.379 local terms energy: -182.062393 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -557.604740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604740 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -177.211 Base-Backbone interact. energy: 2.354 local terms energy: -170.257001 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -45.989 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -517.849396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.849396 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -156.135 Base-Backbone interact. energy: 0.386 local terms energy: -176.604020 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -478.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.454969 (E_RNA) where: Base-Base interactions energy: -309.766 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.125 local terms energy: -168.564406 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -429.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.704484 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -115.306 Base-Backbone interact. energy: -1.700 local terms energy: -147.782753 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -312.804032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.804032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.804032 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.069 local terms energy: -136.846029 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -204.161665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.161665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.161665 (E_RNA) where: Base-Base interactions energy: -89.004 where: short stacking energy: -68.177 Base-Backbone interact. energy: -1.376 local terms energy: -113.781419 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -216.738200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.738200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.738200 (E_RNA) where: Base-Base interactions energy: -100.386 where: short stacking energy: -63.438 Base-Backbone interact. energy: -1.004 local terms energy: -115.348821 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.082 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -655.085638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.085638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.085638 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -212.282 Base-Backbone interact. energy: -0.015 local terms energy: -196.616878 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -652.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.569229 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -205.074 Base-Backbone interact. energy: -0.401 local terms energy: -200.364991 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -27.896 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.565920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565920 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -181.265 Base-Backbone interact. energy: -0.319 local terms energy: -179.434019 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.591 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -538.248655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.248655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248655 (E_RNA) where: Base-Base interactions energy: -347.159 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.654 local terms energy: -190.435912 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -566.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837742 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -170.939 Base-Backbone interact. energy: -2.050 local terms energy: -188.400521 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -25.817 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -452.562744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.562744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562744 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.754 local terms energy: -170.218735 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.630 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -463.946724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946724 (E_RNA) where: Base-Base interactions energy: -303.212 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.192 local terms energy: -160.542581 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -43.113 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -313.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.817237 (E_RNA) where: Base-Base interactions energy: -183.578 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.161 local terms energy: -130.078168 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -186.873914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.873914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.873914 (E_RNA) where: Base-Base interactions energy: -75.051 where: short stacking energy: -59.586 Base-Backbone interact. energy: 1.975 local terms energy: -113.798367 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 1.211 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -198.247140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.247140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.247140 (E_RNA) where: Base-Base interactions energy: -93.765 where: short stacking energy: -45.586 Base-Backbone interact. energy: 1.008 local terms energy: -105.489992 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: 2.701 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -661.753374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.753374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.753374 (E_RNA) where: Base-Base interactions energy: -454.307 where: short stacking energy: -192.756 Base-Backbone interact. energy: -0.439 local terms energy: -207.007279 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -653.617084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.617084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617084 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -206.191 Base-Backbone interact. energy: -0.212 local terms energy: -204.835049 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -67.544 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458438 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -173.758 Base-Backbone interact. energy: -3.195 local terms energy: -192.229688 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -524.037526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037526 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.260 local terms energy: -175.705174 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -45.740 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -553.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013615 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -165.992 Base-Backbone interact. energy: -1.053 local terms energy: -179.270224 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.455 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -471.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.045992 (E_RNA) where: Base-Base interactions energy: -301.173 where: short stacking energy: -128.569 Base-Backbone interact. energy: -1.771 local terms energy: -168.102084 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -469.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.054311 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.091 local terms energy: -142.515520 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -270.487876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487876 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.467 local terms energy: -133.452061 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -10.852 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: 452 Temperature: 1.300000 Total energy: -189.636202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.636202 (E_RNA) where: Base-Base interactions energy: -86.481 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.513 local terms energy: -102.641514 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -176.541959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.541959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.541959 (E_RNA) where: Base-Base interactions energy: -73.174 where: short stacking energy: -41.152 Base-Backbone interact. energy: 2.396 local terms energy: -105.763750 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -659.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.547627 (E_RNA) where: Base-Base interactions energy: -458.695 where: short stacking energy: -203.490 Base-Backbone interact. energy: -0.656 local terms energy: -200.196534 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -659.839243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.839243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.839243 (E_RNA) where: Base-Base interactions energy: -459.586 where: short stacking energy: -202.510 Base-Backbone interact. energy: -0.021 local terms energy: -200.231506 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.403264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403264 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -185.247 Base-Backbone interact. energy: -0.002 local terms energy: -168.468163 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.049 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -537.709132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709132 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.800 local terms energy: -167.269997 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -533.470629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.470629 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.863 local terms energy: -173.319607 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -451.674719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.674719 (E_RNA) where: Base-Base interactions energy: -309.096 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.597 local terms energy: -141.981916 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -466.489682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.489682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489682 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.954 local terms energy: -169.955381 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -275.960946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960946 (E_RNA) where: Base-Base interactions energy: -148.905 where: short stacking energy: -90.335 Base-Backbone interact. energy: 0.522 local terms energy: -127.578043 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -14.640 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: 453 Temperature: 1.300000 Total energy: -178.585223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.585223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.585223 (E_RNA) where: Base-Base interactions energy: -64.120 where: short stacking energy: -60.915 Base-Backbone interact. energy: 2.699 local terms energy: -117.163903 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -171.393888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393888 (E_RNA) where: Base-Base interactions energy: -66.811 where: short stacking energy: -46.613 Base-Backbone interact. energy: -1.431 local terms energy: -103.151971 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: 6.913 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -661.397938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.397938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.397938 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.134 local terms energy: -214.579831 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -63.676 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: 454 Temperature: 0.950000 Total energy: -662.721389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.721389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.721389 (E_RNA) where: Base-Base interactions energy: -461.190 where: short stacking energy: -200.253 Base-Backbone interact. energy: 0.455 local terms energy: -201.985966 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -63.778 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -601.151099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151099 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -178.582 Base-Backbone interact. energy: -0.127 local terms energy: -190.895902 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -56.809 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -551.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738937 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.370 local terms energy: -180.008028 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.563 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -493.598790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.598790 (E_RNA) where: Base-Base interactions energy: -327.580 where: short stacking energy: -133.693 Base-Backbone interact. energy: 0.142 local terms energy: -166.160792 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -36.696 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -457.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815991 (E_RNA) where: Base-Base interactions energy: -296.185 where: short stacking energy: -138.071 Base-Backbone interact. energy: -1.294 local terms energy: -160.336723 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -464.535435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.535435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535435 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.369 local terms energy: -153.416546 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -278.106234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.106234 (E_RNA) where: Base-Base interactions energy: -147.966 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.754 local terms energy: -129.386209 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -186.206370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.206370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.206370 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -73.346 Base-Backbone interact. energy: 2.762 local terms energy: -105.827029 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -181.774825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.774825 (E_RNA) where: Base-Base interactions energy: -73.837 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.955 local terms energy: -106.982374 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -667.596676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.596676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.596676 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -212.369 Base-Backbone interact. energy: -0.085 local terms energy: -218.626434 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -64.008 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -660.971109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.971109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.971109 (E_RNA) where: Base-Base interactions energy: -458.599 where: short stacking energy: -197.037 Base-Backbone interact. energy: -0.501 local terms energy: -201.871522 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -615.724536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.724536 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -185.832 Base-Backbone interact. energy: -1.441 local terms energy: -190.511856 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -534.799777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799777 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.407 local terms energy: -172.327202 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -561.659688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659688 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -164.101 Base-Backbone interact. energy: -1.381 local terms energy: -172.240406 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.924 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -461.978794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.978794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.978794 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.382 local terms energy: -154.402858 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -473.178976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.178976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178976 (E_RNA) where: Base-Base interactions energy: -317.163 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.498 local terms energy: -155.517901 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -260.288296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.288296 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -78.602 Base-Backbone interact. energy: -0.832 local terms energy: -122.485044 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -7.390 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -187.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231198 (E_RNA) where: Base-Base interactions energy: -74.520 where: short stacking energy: -73.634 Base-Backbone interact. energy: -1.247 local terms energy: -111.464207 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -3.577 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: 455 Temperature: 1.350000 Total energy: -156.206018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.206018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.206018 (E_RNA) where: Base-Base interactions energy: -61.684 where: short stacking energy: -46.508 Base-Backbone interact. energy: 4.403 local terms energy: -98.925015 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -665.300503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.300503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.300503 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -186.998 Base-Backbone interact. energy: -0.628 local terms energy: -209.964897 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -55.267 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -660.322798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.322798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.322798 (E_RNA) where: Base-Base interactions energy: -453.319 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.171 local terms energy: -206.832315 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -608.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108704 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -182.432 Base-Backbone interact. energy: -0.856 local terms energy: -182.709036 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -553.988796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988796 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -166.055 Base-Backbone interact. energy: 0.257 local terms energy: -191.159645 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -587.494083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494083 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -180.838 Base-Backbone interact. energy: -0.205 local terms energy: -185.202827 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -61.186 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -450.831303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.831303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831303 (E_RNA) where: Base-Base interactions energy: -304.185 where: short stacking energy: -140.850 Base-Backbone interact. energy: -1.157 local terms energy: -145.488790 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -453.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.846871 (E_RNA) where: Base-Base interactions energy: -319.571 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.792 local terms energy: -133.484265 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -263.116576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116576 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -82.601 Base-Backbone interact. energy: 0.146 local terms energy: -131.557257 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -181.789781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.789781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.789781 (E_RNA) where: Base-Base interactions energy: -59.225 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.409 local terms energy: -122.155348 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -201.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.079487 (E_RNA) where: Base-Base interactions energy: -89.638 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.985 local terms energy: -110.455704 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -676.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.379158 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -200.056 Base-Backbone interact. energy: -0.124 local terms energy: -207.909255 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -644.257979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.257979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257979 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -194.554 Base-Backbone interact. energy: -0.652 local terms energy: -198.192140 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -607.466125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.466125 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.500 local terms energy: -193.542619 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -594.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973879 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -174.825 Base-Backbone interact. energy: 0.703 local terms energy: -189.677210 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.058 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -525.792551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792551 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.830 local terms energy: -180.947111 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -469.159958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159958 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.332 local terms energy: -146.066003 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -27.769 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -477.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.313730 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.477 local terms energy: -155.496744 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -290.290375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.290375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.290375 (E_RNA) where: Base-Base interactions energy: -161.392 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.197 local terms energy: -128.701566 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -181.009479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.009479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.009479 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -57.455 Base-Backbone interact. energy: 0.048 local terms energy: -116.066214 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -172.802422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.802422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.802422 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -58.413 Base-Backbone interact. energy: -1.380 local terms energy: -112.597064 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: 1.405 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -661.963362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.963362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.963362 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -212.883 Base-Backbone interact. energy: -1.037 local terms energy: -211.375000 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -666.720885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.720885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.720885 (E_RNA) where: Base-Base interactions energy: -460.314 where: short stacking energy: -204.488 Base-Backbone interact. energy: -0.095 local terms energy: -206.311870 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -60.144 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -615.319576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.319576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.319576 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -195.844 Base-Backbone interact. energy: -0.518 local terms energy: -177.704590 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -592.070974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070974 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.100 local terms energy: -192.663296 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -493.707306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707306 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.698 local terms energy: -152.607353 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -519.538702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.538702 (E_RNA) where: Base-Base interactions energy: -342.134 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.260 local terms energy: -177.145183 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -39.968 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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -493.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428243 (E_RNA) where: Base-Base interactions energy: -321.049 where: short stacking energy: -141.817 Base-Backbone interact. energy: 0.233 local terms energy: -172.612013 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -28.453 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -284.912165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.912165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.912165 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.373 local terms energy: -124.342973 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -197.139629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.139629 (E_RNA) where: Base-Base interactions energy: -88.531 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.227 local terms energy: -108.381557 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: 2.036 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -199.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.261000 (E_RNA) where: Base-Base interactions energy: -89.652 where: short stacking energy: -46.077 Base-Backbone interact. energy: -1.024 local terms energy: -108.585077 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -657.547365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.547365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.547365 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -202.033 Base-Backbone interact. energy: -0.005 local terms energy: -203.611717 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -62.701 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -671.612879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.612879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.612879 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -201.823 Base-Backbone interact. energy: -0.422 local terms energy: -217.374248 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -64.163 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216227 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.447 local terms energy: -197.172367 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985629 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.163 local terms energy: -192.211519 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -512.217663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217663 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -153.993 Base-Backbone interact. energy: -2.041 local terms energy: -167.917482 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -494.577431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.577431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577431 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.817 local terms energy: -158.927417 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -34.104 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -458.674988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.674988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.674988 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.454 local terms energy: -146.780946 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -33.388 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -301.069351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.069351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.069351 (E_RNA) where: Base-Base interactions energy: -179.906 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.298 local terms energy: -120.865391 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -179.980012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.980012 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -60.516 Base-Backbone interact. energy: 0.367 local terms energy: -102.433122 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -175.602174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.602174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.602174 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.849 local terms energy: -118.723536 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -663.686606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.686606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.686606 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -198.455 Base-Backbone interact. energy: -1.237 local terms energy: -210.397609 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -65.968 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -650.650967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.650967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.650967 (E_RNA) where: Base-Base interactions energy: -452.980 where: short stacking energy: -202.406 Base-Backbone interact. energy: -0.244 local terms energy: -197.427283 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -617.976239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.976239 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -189.504 Base-Backbone interact. energy: -0.039 local terms energy: -213.048463 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -597.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016575 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -180.303 Base-Backbone interact. energy: 0.018 local terms energy: -185.767641 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -530.133681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133681 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -156.550 Base-Backbone interact. energy: -1.314 local terms energy: -169.070748 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.834 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -484.604490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604490 (E_RNA) where: Base-Base interactions energy: -324.381 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.617 local terms energy: -159.606814 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -461.181756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.181756 (E_RNA) where: Base-Base interactions energy: -304.653 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.800 local terms energy: -155.729483 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -35.493 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -342.149209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149209 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -99.524 Base-Backbone interact. energy: 2.339 local terms energy: -132.516323 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -190.132358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.132358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.132358 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -79.587 Base-Backbone interact. energy: 1.302 local terms energy: -110.073133 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -174.241939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.241939 (E_RNA) where: Base-Base interactions energy: -65.937 where: short stacking energy: -53.545 Base-Backbone interact. energy: 0.954 local terms energy: -109.258600 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: 0.159 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -653.830808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.830808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.830808 (E_RNA) where: Base-Base interactions energy: -462.584 where: short stacking energy: -200.457 Base-Backbone interact. energy: -1.142 local terms energy: -190.104307 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -657.842073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.842073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.842073 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -199.685 Base-Backbone interact. energy: -0.778 local terms energy: -204.554684 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -63.464 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -608.064529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.064529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064529 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -179.840 Base-Backbone interact. energy: -0.112 local terms energy: -198.182885 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -615.971877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.971877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971877 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -181.132 Base-Backbone interact. energy: -0.460 local terms energy: -198.607592 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -536.572654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572654 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.230 local terms energy: -164.682275 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -453.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.671212 (E_RNA) where: Base-Base interactions energy: -296.904 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.163 local terms energy: -156.603883 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -474.869958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.869958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.869958 (E_RNA) where: Base-Base interactions energy: -302.301 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.560 local terms energy: -173.129018 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -41.430 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -343.808474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808474 (E_RNA) where: Base-Base interactions energy: -210.540 where: short stacking energy: -109.151 Base-Backbone interact. energy: -1.182 local terms energy: -132.086791 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -16.145 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: 461 Temperature: 1.300000 Total energy: -176.124795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.124795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.124795 (E_RNA) where: Base-Base interactions energy: -75.481 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.579 local terms energy: -100.065374 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -177.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153281 (E_RNA) where: Base-Base interactions energy: -76.472 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.280 local terms energy: -100.401102 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -670.974082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.974082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974082 (E_RNA) where: Base-Base interactions energy: -457.406 where: short stacking energy: -198.980 Base-Backbone interact. energy: -0.038 local terms energy: -213.529666 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -659.135557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.135557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.135557 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -199.676 Base-Backbone interact. energy: 1.008 local terms energy: -220.196344 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -31.666 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -607.939557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939557 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.227 local terms energy: -192.773277 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.700034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700034 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -181.020 Base-Backbone interact. energy: -0.116 local terms energy: -191.406886 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.369 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -532.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830244 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -156.953 Base-Backbone interact. energy: -1.035 local terms energy: -182.997350 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -453.695337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695337 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.418 local terms energy: -167.933289 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -448.720144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.720144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720144 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.251 local terms energy: -139.358844 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -28.209 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -339.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.178379 (E_RNA) where: Base-Base interactions energy: -209.942 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.129 local terms energy: -129.107760 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -176.875468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.875468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.875468 (E_RNA) where: Base-Base interactions energy: -73.649 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.516 local terms energy: -102.710828 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -12.668 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -163.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.630560 (E_RNA) where: Base-Base interactions energy: -42.641 where: short stacking energy: -42.224 Base-Backbone interact. energy: 1.057 local terms energy: -122.046086 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -656.804077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.804077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.804077 (E_RNA) where: Base-Base interactions energy: -455.019 where: short stacking energy: -203.027 Base-Backbone interact. energy: -0.588 local terms energy: -201.197221 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -644.564719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.564719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.564719 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -204.113 Base-Backbone interact. energy: -0.092 local terms energy: -204.446716 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -633.519624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.519624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.519624 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -193.653 Base-Backbone interact. energy: -0.041 local terms energy: -198.231052 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -61.598 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -590.656177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656177 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.609 local terms energy: -186.965685 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -538.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749161 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.171 local terms energy: -171.295034 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -50.658 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: 463 Temperature: 1.150000 Total energy: -435.914347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.914347 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.510 local terms energy: -147.270644 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -458.772645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772645 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.351 local terms energy: -146.871470 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -36.297 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -351.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.777490 (E_RNA) where: Base-Base interactions energy: -201.286 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.394 local terms energy: -150.097097 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -201.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133157 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.601 local terms energy: -116.104371 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -177.088931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.088931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.088931 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -39.043 Base-Backbone interact. energy: -1.784 local terms energy: -121.489048 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -665.339364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.339364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339364 (E_RNA) where: Base-Base interactions energy: -457.968 where: short stacking energy: -203.907 Base-Backbone interact. energy: -0.057 local terms energy: -207.314205 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -656.883368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.883368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.883368 (E_RNA) where: Base-Base interactions energy: -448.117 where: short stacking energy: -208.528 Base-Backbone interact. energy: -2.814 local terms energy: -205.953064 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -648.506682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.506682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.506682 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -198.604 Base-Backbone interact. energy: -0.959 local terms energy: -200.706261 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -590.245086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245086 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.461 local terms energy: -178.944971 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -538.534606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.534606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534606 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -156.723 Base-Backbone interact. energy: -1.292 local terms energy: -173.243526 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -463.463001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.463001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.463001 (E_RNA) where: Base-Base interactions energy: -307.252 where: short stacking energy: -145.578 Base-Backbone interact. energy: -1.076 local terms energy: -155.134689 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -36.982 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -457.518466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.518466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.518466 (E_RNA) where: Base-Base interactions energy: -312.421 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.845 local terms energy: -144.252670 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -363.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.877394 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.924 local terms energy: -136.212082 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -18.113 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -253.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.483707 (E_RNA) where: Base-Base interactions energy: -129.702 where: short stacking energy: -90.817 Base-Backbone interact. energy: 1.152 local terms energy: -124.933867 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -165.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.706872 (E_RNA) where: Base-Base interactions energy: -38.819 where: short stacking energy: -38.313 Base-Backbone interact. energy: -0.421 local terms energy: -126.466816 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -666.609347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.609347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.609347 (E_RNA) where: Base-Base interactions energy: -465.282 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.734 local terms energy: -200.593087 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -662.007004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.007004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.007004 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -205.735 Base-Backbone interact. energy: -0.458 local terms energy: -213.344152 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -660.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791556 (E_RNA) where: Base-Base interactions energy: -454.247 where: short stacking energy: -204.185 Base-Backbone interact. energy: 0.187 local terms energy: -206.731411 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -598.296222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.296222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296222 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.727 local terms energy: -185.377513 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.952 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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -554.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906721 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -169.374 Base-Backbone interact. energy: -1.072 local terms energy: -165.273842 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.571 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -468.142339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.142339 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.032 local terms energy: -160.751520 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -29.996 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -462.416038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.416038 (E_RNA) where: Base-Base interactions energy: -297.225 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.034 local terms energy: -165.156900 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -373.785204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.785204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785204 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.657 local terms energy: -152.913774 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -322.602717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.602717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.602717 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.305 local terms energy: -122.121528 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -10.297 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: 465 Temperature: 1.350000 Total energy: -159.242367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.242367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.242367 (E_RNA) where: Base-Base interactions energy: -65.273 where: short stacking energy: -54.707 Base-Backbone interact. energy: 0.418 local terms energy: -94.386641 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -671.104945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.104945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.104945 (E_RNA) where: Base-Base interactions energy: -466.364 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.073 local terms energy: -204.667692 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -61.096 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -667.151361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.151361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.151361 (E_RNA) where: Base-Base interactions energy: -453.864 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.704 local terms energy: -212.583556 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -643.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.029984 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -198.841 Base-Backbone interact. energy: -0.248 local terms energy: -204.485781 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -612.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.052188 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -183.093 Base-Backbone interact. energy: 0.831 local terms energy: -192.390018 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -558.372753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372753 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.160 local terms energy: -167.860066 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -444.380912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.380912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380912 (E_RNA) where: Base-Base interactions energy: -301.965 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.934 local terms energy: -141.482628 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -449.924842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.924842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924842 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.424 local terms energy: -145.675782 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -33.431 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -345.033146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.033146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.033146 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -107.699 Base-Backbone interact. energy: 1.213 local terms energy: -122.826379 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -20.023 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: 466 Temperature: 1.300000 Total energy: -198.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.735070 (E_RNA) where: Base-Base interactions energy: -76.615 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.426 local terms energy: -121.694177 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -225.109929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.109929 (E_RNA) where: Base-Base interactions energy: -110.724 where: short stacking energy: -74.781 Base-Backbone interact. energy: 3.171 local terms energy: -117.556587 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -685.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.567847 (E_RNA) where: Base-Base interactions energy: -472.634 where: short stacking energy: -192.663 Base-Backbone interact. energy: -0.050 local terms energy: -212.883465 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -651.945008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.945008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.945008 (E_RNA) where: Base-Base interactions energy: -445.514 where: short stacking energy: -198.416 Base-Backbone interact. energy: -1.388 local terms energy: -205.043227 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -60.522 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -654.328469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.328469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.328469 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -198.858 Base-Backbone interact. energy: -1.131 local terms energy: -207.050804 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -63.299 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -595.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142617 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.926 local terms energy: -199.875820 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -553.984614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984614 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.096 local terms energy: -173.586352 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -484.361321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361321 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -144.074 Base-Backbone interact. energy: -2.029 local terms energy: -166.327839 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -38.258 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -447.230027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230027 (E_RNA) where: Base-Base interactions energy: -295.384 where: short stacking energy: -126.547 Base-Backbone interact. energy: 0.885 local terms energy: -152.730797 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -303.705366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705366 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -82.020 Base-Backbone interact. energy: -1.136 local terms energy: -118.162868 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -180.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.892873 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.865 local terms energy: -112.171210 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -1.069 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -226.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.266104 (E_RNA) where: Base-Base interactions energy: -126.538 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.373 local terms energy: -99.354759 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -2.780 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -662.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553770 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -196.710 Base-Backbone interact. energy: -0.140 local terms energy: -202.311504 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -61.833 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -654.841741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.841741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.841741 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -188.635 Base-Backbone interact. energy: -0.846 local terms energy: -212.000322 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -27.801 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -635.564729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.564729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.564729 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.645 local terms energy: -206.856521 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -593.258279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258279 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.037 local terms energy: -189.472541 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.463 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: 468 Temperature: 1.100000 Total energy: -527.339872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339872 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.359 local terms energy: -166.003758 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -484.470598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.470598 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.814 local terms energy: -177.853440 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -440.341468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341468 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -120.835 Base-Backbone interact. energy: -1.279 local terms energy: -160.486023 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -320.435640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.435640 (E_RNA) where: Base-Base interactions energy: -195.335 where: short stacking energy: -96.719 Base-Backbone interact. energy: 0.112 local terms energy: -125.212561 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -22.710 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -245.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.162660 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -73.489 Base-Backbone interact. energy: 1.272 local terms energy: -122.884018 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -8.697 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: 468 Temperature: 1.350000 Total energy: -184.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.331759 (E_RNA) where: Base-Base interactions energy: -69.619 where: short stacking energy: -62.268 Base-Backbone interact. energy: -1.405 local terms energy: -113.307729 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -673.971780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.971780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.971780 (E_RNA) where: Base-Base interactions energy: -467.041 where: short stacking energy: -205.506 Base-Backbone interact. energy: -0.037 local terms energy: -206.893526 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -65.316 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: 469 Temperature: 0.950000 Total energy: -658.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.585830 (E_RNA) where: Base-Base interactions energy: -458.491 where: short stacking energy: -202.902 Base-Backbone interact. energy: -0.162 local terms energy: -199.933124 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -629.594112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.594112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.594112 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -185.824 Base-Backbone interact. energy: -0.424 local terms energy: -199.543935 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -601.114239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114239 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -176.752 Base-Backbone interact. energy: -0.201 local terms energy: -191.115781 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -519.856311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856311 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.743 local terms energy: -174.680818 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -25.812 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -463.764249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.764249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.764249 (E_RNA) where: Base-Base interactions energy: -302.165 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.307 local terms energy: -161.292000 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -432.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100810 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.212 local terms energy: -155.497292 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -346.591674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591674 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -94.179 Base-Backbone interact. energy: -1.087 local terms energy: -143.433167 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -15.848 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -255.312521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.312521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.312521 (E_RNA) where: Base-Base interactions energy: -126.065 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.303 local terms energy: -128.943833 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -177.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.690411 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.489 local terms energy: -109.606728 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -663.454990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.454990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.454990 (E_RNA) where: Base-Base interactions energy: -462.560 where: short stacking energy: -206.225 Base-Backbone interact. energy: -0.933 local terms energy: -199.961835 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -64.890 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -653.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.557034 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.702 local terms energy: -207.635065 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -656.119765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.119765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.119765 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -200.208 Base-Backbone interact. energy: -1.016 local terms energy: -208.473892 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -598.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202878 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -187.826 Base-Backbone interact. energy: -0.222 local terms energy: -181.843812 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -550.004820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004820 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -157.157 Base-Backbone interact. energy: 1.175 local terms energy: -176.642876 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -460.707790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.707790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.707790 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.523 local terms energy: -169.531964 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -466.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841056 (E_RNA) where: Base-Base interactions energy: -308.630 where: short stacking energy: -138.416 Base-Backbone interact. energy: -1.141 local terms energy: -157.070729 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -364.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797179 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.420 local terms energy: -139.777097 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -19.925 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: 470 Temperature: 1.300000 Total energy: -225.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135565 (E_RNA) where: Base-Base interactions energy: -106.589 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.294 local terms energy: -118.252272 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -169.156675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.156675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.156675 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -52.543 Base-Backbone interact. energy: 1.027 local terms energy: -117.641467 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -662.782155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.782155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.782155 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -207.257 Base-Backbone interact. energy: -0.668 local terms energy: -207.154568 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -650.214910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.214910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.214910 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -200.073 Base-Backbone interact. energy: -0.034 local terms energy: -209.312968 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -63.248 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -648.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.534031 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -189.301 Base-Backbone interact. energy: -0.372 local terms energy: -200.128757 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -58.126 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.045616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045616 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.282 local terms energy: -193.655333 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.506 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -599.219789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219789 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.930 local terms energy: -193.786901 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -482.970468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970468 (E_RNA) where: Base-Base interactions energy: -318.448 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.855 local terms energy: -163.668033 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -446.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.334660 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -145.461 Base-Backbone interact. energy: -1.962 local terms energy: -157.582758 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -361.056532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.056532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.056532 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -107.103 Base-Backbone interact. energy: -0.634 local terms energy: -133.917968 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -19.790 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -244.741390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.741390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.741390 (E_RNA) where: Base-Base interactions energy: -129.967 where: short stacking energy: -74.344 Base-Backbone interact. energy: 3.098 local terms energy: -117.872366 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -176.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.257898 (E_RNA) where: Base-Base interactions energy: -79.844 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.540 local terms energy: -95.874388 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: 6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -676.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.198725 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -208.989 Base-Backbone interact. energy: 0.239 local terms energy: -216.912217 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -646.982243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.982243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.982243 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.280 local terms energy: -202.048862 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -60.173 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -647.576676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.576676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.576676 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.024 local terms energy: -203.944980 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -587.879417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879417 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -187.146 Base-Backbone interact. energy: -0.580 local terms energy: -167.871442 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.733 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -576.753660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753660 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -183.305 Base-Backbone interact. energy: -0.196 local terms energy: -178.141848 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -477.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.550574 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -144.577 Base-Backbone interact. energy: -1.591 local terms energy: -145.165312 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -438.066983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.066983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.066983 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.488 local terms energy: -151.419881 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.779 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -367.927617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927617 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -112.137 Base-Backbone interact. energy: -1.804 local terms energy: -142.601651 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -22.536 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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -237.689420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.689420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.689420 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.304 local terms energy: -123.118167 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -167.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.927915 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -48.028 Base-Backbone interact. energy: 1.096 local terms energy: -104.921726 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -670.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.190966 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -204.897 Base-Backbone interact. energy: -0.749 local terms energy: -216.277444 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -658.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880125 (E_RNA) where: Base-Base interactions energy: -451.066 where: short stacking energy: -188.380 Base-Backbone interact. energy: -0.673 local terms energy: -207.141726 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -56.531 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -635.428115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.428115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428115 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -194.305 Base-Backbone interact. energy: -0.075 local terms energy: -194.891431 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -576.932967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932967 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -178.183 Base-Backbone interact. energy: -0.835 local terms energy: -181.874269 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -583.247873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247873 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -182.284 Base-Backbone interact. energy: 2.196 local terms energy: -198.555246 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -495.837463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.837463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.837463 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -142.242 Base-Backbone interact. energy: -1.154 local terms energy: -161.694250 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -342.663584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.663584 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.664 local terms energy: -128.840655 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -353.863466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.863466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.863466 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.356 local terms energy: -139.381173 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.848 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -238.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.452433 (E_RNA) where: Base-Base interactions energy: -133.860 where: short stacking energy: -82.250 Base-Backbone interact. energy: 1.481 local terms energy: -106.073865 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -7.659 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -185.853856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.853856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.853856 (E_RNA) where: Base-Base interactions energy: -77.353 where: short stacking energy: -55.126 Base-Backbone interact. energy: 1.351 local terms energy: -109.852057 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -669.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.635959 (E_RNA) where: Base-Base interactions energy: -454.607 where: short stacking energy: -190.784 Base-Backbone interact. energy: -0.987 local terms energy: -214.041780 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -639.102737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.102737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102737 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -191.656 Base-Backbone interact. energy: -0.606 local terms energy: -192.748511 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -656.356126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.356126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.356126 (E_RNA) where: Base-Base interactions energy: -458.347 where: short stacking energy: -208.848 Base-Backbone interact. energy: -0.003 local terms energy: -198.006375 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.950088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950088 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -172.691 Base-Backbone interact. energy: -1.203 local terms energy: -180.377367 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -580.677457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677457 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.540 local terms energy: -178.141562 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -50.682 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: 474 Temperature: 1.150000 Total energy: -477.897327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897327 (E_RNA) where: Base-Base interactions energy: -309.661 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.892 local terms energy: -167.344463 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -358.873377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.873377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.873377 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -104.747 Base-Backbone interact. energy: 0.842 local terms energy: -149.483788 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -22.993 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -315.639414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.639414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.639414 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -99.351 Base-Backbone interact. energy: 0.156 local terms energy: -130.063584 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -236.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476167 (E_RNA) where: Base-Base interactions energy: -120.296 where: short stacking energy: -80.811 Base-Backbone interact. energy: -1.134 local terms energy: -115.045723 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -16.794 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -163.593059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.593059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.593059 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.986 local terms energy: -100.834072 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: 8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -656.615494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.615494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.615494 (E_RNA) where: Base-Base interactions energy: -456.429 where: short stacking energy: -203.886 Base-Backbone interact. energy: -0.049 local terms energy: -200.136909 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -24.011 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -671.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.127043 (E_RNA) where: Base-Base interactions energy: -462.758 where: short stacking energy: -208.371 Base-Backbone interact. energy: -0.713 local terms energy: -207.655658 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -66.167 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -648.307594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.307594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.307594 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -193.394 Base-Backbone interact. energy: 1.602 local terms energy: -203.218146 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -55.903 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -593.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944178 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.571 local terms energy: -197.178138 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -578.528813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528813 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -176.294 Base-Backbone interact. energy: -1.037 local terms energy: -181.058468 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -489.459500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459500 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -148.265 Base-Backbone interact. energy: 0.106 local terms energy: -169.016409 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -388.124417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124417 (E_RNA) where: Base-Base interactions energy: -251.473 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.531 local terms energy: -136.120817 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -20.271 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -335.945657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.945657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.945657 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -99.794 Base-Backbone interact. energy: 1.256 local terms energy: -133.069953 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -253.953465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953465 (E_RNA) where: Base-Base interactions energy: -131.404 where: short stacking energy: -79.123 Base-Backbone interact. energy: 0.675 local terms energy: -123.224739 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -17.650 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: 475 Temperature: 1.350000 Total energy: -154.669310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669310 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.574 local terms energy: -102.423324 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -661.225306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.225306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.225306 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -208.423 Base-Backbone interact. energy: -0.570 local terms energy: -207.123618 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -635.824843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.824843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824843 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -190.570 Base-Backbone interact. energy: -0.993 local terms energy: -198.648051 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -33.194 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -637.712328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.712328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.712328 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -180.143 Base-Backbone interact. energy: -1.339 local terms energy: -202.702804 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -598.316068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316068 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -178.290 Base-Backbone interact. energy: 1.025 local terms energy: -178.273918 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -27.618 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -578.713353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.713353 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -191.929 Base-Backbone interact. energy: -0.444 local terms energy: -183.321760 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -55.761 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: 476 Temperature: 1.150000 Total energy: -476.796290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796290 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.407 local terms energy: -166.629936 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -366.070379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.070379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.070379 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -102.597 Base-Backbone interact. energy: -1.578 local terms energy: -136.986465 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -18.560 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -336.196588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.196588 (E_RNA) where: Base-Base interactions energy: -200.759 where: short stacking energy: -102.420 Base-Backbone interact. energy: 0.879 local terms energy: -136.316507 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -14.810 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -247.177949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.177949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.177949 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.408 local terms energy: -122.001479 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -14.559 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -159.798592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.798592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.798592 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -44.942 Base-Backbone interact. energy: 0.676 local terms energy: -105.643199 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -663.131826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.131826 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.687 local terms energy: -221.247938 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -639.281586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.281586 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.014 local terms energy: -199.949703 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -59.834 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -632.009855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.009855 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -180.821 Base-Backbone interact. energy: -0.964 local terms energy: -207.766412 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -60.438 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.212064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212064 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -174.835 Base-Backbone interact. energy: -1.517 local terms energy: -183.775647 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.160 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -597.208854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208854 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.865 local terms energy: -188.319013 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.730 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -475.561904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.561904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.561904 (E_RNA) where: Base-Base interactions energy: -320.509 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.643 local terms energy: -154.409704 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -29.053 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -383.353464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353464 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.412 local terms energy: -141.258404 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -19.251 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: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -401.903130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.903130 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.396 local terms energy: -154.697712 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -232.894963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.894963 (E_RNA) where: Base-Base interactions energy: -118.061 where: short stacking energy: -70.788 Base-Backbone interact. energy: 2.510 local terms energy: -117.344550 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -13.203 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: 477 Temperature: 1.350000 Total energy: -171.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.407229 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -49.035 Base-Backbone interact. energy: 1.928 local terms energy: -105.023990 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -669.588636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.588636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588636 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -187.776 Base-Backbone interact. energy: -0.205 local terms energy: -218.554586 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -659.170432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.170432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.170432 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.060 local terms energy: -221.566183 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -65.276 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -637.008546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.008546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.008546 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -192.541 Base-Backbone interact. energy: -0.891 local terms energy: -202.688455 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -587.780413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780413 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -181.554 Base-Backbone interact. energy: -0.928 local terms energy: -180.197974 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.539 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -588.787910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787910 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.811 local terms energy: -187.807990 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -478.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785463 (E_RNA) where: Base-Base interactions energy: -322.750 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.914 local terms energy: -155.121119 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -31.093 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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -396.278576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278576 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -116.673 Base-Backbone interact. energy: 3.179 local terms energy: -146.520074 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -29.882 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -367.788935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.788935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.788935 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.521 local terms energy: -129.315011 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -180.966010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.966010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.966010 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -48.565 Base-Backbone interact. energy: 2.041 local terms energy: -108.949959 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -192.873874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.873874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.873874 (E_RNA) where: Base-Base interactions energy: -89.187 where: short stacking energy: -51.700 Base-Backbone interact. energy: -1.157 local terms energy: -102.529110 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -656.678519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.678519 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.652 local terms energy: -210.710616 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -56.503 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -651.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.092484 (E_RNA) where: Base-Base interactions energy: -454.718 where: short stacking energy: -197.961 Base-Backbone interact. energy: -0.151 local terms energy: -196.224065 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -648.455493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.455493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.455493 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.110 local terms energy: -211.056028 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -62.766 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -603.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526392 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -192.269 Base-Backbone interact. energy: -0.350 local terms energy: -187.478040 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.091 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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -591.454526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454526 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.253 local terms energy: -175.402408 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -474.870335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870335 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -142.476 Base-Backbone interact. energy: -1.059 local terms energy: -159.695724 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -390.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.507672 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -118.283 Base-Backbone interact. energy: -1.071 local terms energy: -146.084176 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -361.813022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.813022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.813022 (E_RNA) where: Base-Base interactions energy: -222.676 where: short stacking energy: -100.964 Base-Backbone interact. energy: -1.775 local terms energy: -137.361816 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -22.343 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -189.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.761165 (E_RNA) where: Base-Base interactions energy: -90.965 where: short stacking energy: -72.355 Base-Backbone interact. energy: 0.661 local terms energy: -99.457463 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -11.625 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -174.310334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.310334 (E_RNA) where: Base-Base interactions energy: -78.425 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.146 local terms energy: -95.738923 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: 9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -655.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.543437 (E_RNA) where: Base-Base interactions energy: -456.007 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.188 local terms energy: -199.348556 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -59.460 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: 480 Temperature: 0.950000 Total energy: -643.560873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.560873 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -192.238 Base-Backbone interact. energy: -0.628 local terms energy: -194.261219 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -58.313 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -643.788982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.788982 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -191.430 Base-Backbone interact. energy: 1.251 local terms energy: -214.257934 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -595.317218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317218 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.147 local terms energy: -190.076227 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -584.079238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079238 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.192 local terms energy: -184.451837 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -52.170 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -482.589743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.589743 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -142.887 Base-Backbone interact. energy: 0.269 local terms energy: -161.601169 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -40.601 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -389.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.122774 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -110.830 Base-Backbone interact. energy: -1.124 local terms energy: -132.590324 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -23.805 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -381.845851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.845851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845851 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.917 local terms energy: -140.833131 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -21.662 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -200.271292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.271292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.271292 (E_RNA) where: Base-Base interactions energy: -73.463 where: short stacking energy: -47.506 Base-Backbone interact. energy: 1.488 local terms energy: -128.295958 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -165.037895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.037895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.037895 (E_RNA) where: Base-Base interactions energy: -65.945 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.640 local terms energy: -98.453691 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: 3.317 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -667.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.827536 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -206.203 Base-Backbone interact. energy: 1.613 local terms energy: -205.426282 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -666.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.912180 (E_RNA) where: Base-Base interactions energy: -454.099 where: short stacking energy: -198.949 Base-Backbone interact. energy: 0.241 local terms energy: -213.054616 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -63.678 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -623.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187158 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -197.934 Base-Backbone interact. energy: -0.862 local terms energy: -185.190761 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -60.726 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: 481 Temperature: 1.050000 Total energy: -595.074395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.074395 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.849 local terms energy: -186.242918 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -572.171162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171162 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -178.081 Base-Backbone interact. energy: 3.504 local terms energy: -174.519060 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -49.529 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -479.970543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970543 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -140.281 Base-Backbone interact. energy: -1.585 local terms energy: -175.461587 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -407.822355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.822355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.822355 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -100.994 Base-Backbone interact. energy: 0.027 local terms energy: -146.155258 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -382.048216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048216 (E_RNA) where: Base-Base interactions energy: -234.732 where: short stacking energy: -111.061 Base-Backbone interact. energy: -1.429 local terms energy: -145.886669 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -25.352 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -179.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.868046 (E_RNA) where: Base-Base interactions energy: -71.361 where: short stacking energy: -46.098 Base-Backbone interact. energy: 1.444 local terms energy: -109.950573 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: 10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -162.241408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.241408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.241408 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -52.068 Base-Backbone interact. energy: 1.426 local terms energy: -110.910413 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -1.300 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -664.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.047054 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -199.130 Base-Backbone interact. energy: 0.438 local terms energy: -207.750325 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -58.727 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: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -659.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.983352 (E_RNA) where: Base-Base interactions energy: -455.178 where: short stacking energy: -203.457 Base-Backbone interact. energy: -1.217 local terms energy: -203.588111 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -60.930 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -601.619977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619977 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -188.704 Base-Backbone interact. energy: -1.095 local terms energy: -190.171494 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -59.103 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -616.367085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.367085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367085 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -179.802 Base-Backbone interact. energy: -0.004 local terms energy: -182.853608 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.337 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -490.930849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.930849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930849 (E_RNA) where: Base-Base interactions energy: -327.064 where: short stacking energy: -146.775 Base-Backbone interact. energy: -1.011 local terms energy: -162.855297 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -529.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821330 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.296 local terms energy: -157.929226 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -28.010 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -403.415344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.415344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.415344 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -122.973 Base-Backbone interact. energy: -1.268 local terms energy: -144.346511 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -370.533275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.533275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533275 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -96.869 Base-Backbone interact. energy: -1.347 local terms energy: -153.910724 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -20.707 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -237.054978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054978 (E_RNA) where: Base-Base interactions energy: -112.032 where: short stacking energy: -69.367 Base-Backbone interact. energy: -2.073 local terms energy: -122.949762 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -9.086 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -218.891809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.891809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891809 (E_RNA) where: Base-Base interactions energy: -112.436 where: short stacking energy: -62.766 Base-Backbone interact. energy: -1.696 local terms energy: -104.760250 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -656.714883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.714883 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.006 local terms energy: -219.415645 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -645.557526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.557526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.557526 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -194.486 Base-Backbone interact. energy: -0.630 local terms energy: -197.667805 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.478298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478298 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -177.584 Base-Backbone interact. energy: -0.126 local terms energy: -186.388811 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -607.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077475 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.186 local terms energy: -183.244996 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -55.436 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -497.103761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.103761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103761 (E_RNA) where: Base-Base interactions energy: -331.545 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.652 local terms energy: -164.906804 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -35.163 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -551.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515547 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.170 local terms energy: -183.477829 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.581 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -403.734664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.734664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.734664 (E_RNA) where: Base-Base interactions energy: -244.896 where: short stacking energy: -111.443 Base-Backbone interact. energy: -1.422 local terms energy: -157.416500 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -32.365 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -358.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.196047 (E_RNA) where: Base-Base interactions energy: -227.345 where: short stacking energy: -107.015 Base-Backbone interact. energy: -2.007 local terms energy: -128.844195 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -210.317403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317403 (E_RNA) where: Base-Base interactions energy: -98.681 where: short stacking energy: -69.057 Base-Backbone interact. energy: 0.151 local terms energy: -111.787093 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -3.408 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -225.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.198747 (E_RNA) where: Base-Base interactions energy: -100.901 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.646 local terms energy: -123.651704 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -658.288015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.288015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.288015 (E_RNA) where: Base-Base interactions energy: -449.491 where: short stacking energy: -198.343 Base-Backbone interact. energy: -0.028 local terms energy: -208.769393 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -61.676 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -654.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.016193 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -204.125 Base-Backbone interact. energy: -0.008 local terms energy: -204.244610 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -614.245634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.245634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245634 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -188.254 Base-Backbone interact. energy: -0.856 local terms energy: -194.896540 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -53.354 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -597.859528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859528 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.940 local terms energy: -181.919087 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.661 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -551.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625662 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.837 local terms energy: -178.024333 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -471.784887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.784887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784887 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.417 local terms energy: -158.116473 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -35.671 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -383.790604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790604 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.075 local terms energy: -136.578074 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -388.847821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.847821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847821 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.732 local terms energy: -132.164636 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.311 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -228.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423168 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -66.628 Base-Backbone interact. energy: 0.641 local terms energy: -119.047926 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -184.677766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.677766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.677766 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -61.250 Base-Backbone interact. energy: -1.542 local terms energy: -107.616545 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -667.801596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.801596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.801596 (E_RNA) where: Base-Base interactions energy: -466.777 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.226 local terms energy: -200.798525 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -665.428538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.428538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.428538 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -198.114 Base-Backbone interact. energy: -0.797 local terms energy: -211.242663 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -64.778 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -642.610113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.610113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.610113 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -190.268 Base-Backbone interact. energy: -0.101 local terms energy: -193.842016 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -591.750841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750841 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.777 local terms energy: -180.163495 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -559.837773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837773 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -167.601 Base-Backbone interact. energy: 0.179 local terms energy: -173.356173 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -481.003102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003102 (E_RNA) where: Base-Base interactions energy: -327.445 where: short stacking energy: -138.206 Base-Backbone interact. energy: 0.061 local terms energy: -153.618549 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -388.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641314 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.703 local terms energy: -151.619836 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -28.836 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -378.301927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.301927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301927 (E_RNA) where: Base-Base interactions energy: -235.872 where: short stacking energy: -108.712 Base-Backbone interact. energy: 0.044 local terms energy: -142.474360 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -20.968 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: 485 Temperature: 1.300000 Total energy: -242.286036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.286036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.286036 (E_RNA) where: Base-Base interactions energy: -125.230 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.143 local terms energy: -116.913657 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -166.462748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.462748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.462748 (E_RNA) where: Base-Base interactions energy: -55.575 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.924 local terms energy: -109.963295 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: 5.815 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -672.776596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.776596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.776596 (E_RNA) where: Base-Base interactions energy: -464.600 where: short stacking energy: -215.792 Base-Backbone interact. energy: -0.975 local terms energy: -207.201646 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -664.169350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.169350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.169350 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.002 local terms energy: -212.260565 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -641.799725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.799725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.799725 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -192.988 Base-Backbone interact. energy: -0.621 local terms energy: -196.388093 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -598.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518726 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -183.277 Base-Backbone interact. energy: -0.630 local terms energy: -187.412072 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -548.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463757 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.308 local terms energy: -175.390145 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -494.490924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490924 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.032 local terms energy: -163.810763 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -410.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.732433 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.398 local terms energy: -161.221506 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.980 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -363.169976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169976 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.999 local terms energy: -133.241725 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -240.165220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.165220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.165220 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -74.910 Base-Backbone interact. energy: 0.441 local terms energy: -108.609609 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.239 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -174.402164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.402164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.402164 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -57.032 Base-Backbone interact. energy: 6.165 local terms energy: -122.925428 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -677.658826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.658826 (E_RNA) where: Base-Base interactions energy: -462.124 where: short stacking energy: -208.502 Base-Backbone interact. energy: -0.173 local terms energy: -215.361499 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -57.849 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -664.455290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.455290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.455290 (E_RNA) where: Base-Base interactions energy: -456.796 where: short stacking energy: -198.342 Base-Backbone interact. energy: 0.196 local terms energy: -207.855518 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -646.417351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.417351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.417351 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -197.533 Base-Backbone interact. energy: -0.078 local terms energy: -209.470522 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -583.007451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007451 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.471 local terms energy: -191.965636 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -550.860891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.860891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860891 (E_RNA) where: Base-Base interactions energy: -353.991 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.018 local terms energy: -196.852246 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -46.416 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -496.461145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461145 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.233 local terms energy: -179.906987 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -393.075088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.075088 (E_RNA) where: Base-Base interactions energy: -247.715 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.867 local terms energy: -144.492508 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -347.618296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.618296 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -104.928 Base-Backbone interact. energy: 1.196 local terms energy: -124.257697 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -199.786867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.786867 (E_RNA) where: Base-Base interactions energy: -77.181 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.854 local terms energy: -121.751801 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -163.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.551579 (E_RNA) where: Base-Base interactions energy: -56.441 where: short stacking energy: -56.799 Base-Backbone interact. energy: -0.725 local terms energy: -106.385670 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -666.915618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.915618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.915618 (E_RNA) where: Base-Base interactions energy: -462.111 where: short stacking energy: -201.497 Base-Backbone interact. energy: -1.937 local terms energy: -202.867272 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -61.629 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -669.617994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.617994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.617994 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -203.779 Base-Backbone interact. energy: -0.998 local terms energy: -221.045790 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -608.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900834 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.361 local terms energy: -183.376621 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -609.403610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403610 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -186.589 Base-Backbone interact. energy: -0.209 local terms energy: -185.585439 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -534.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691183 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.518 local terms energy: -175.637916 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -476.611154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.611154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611154 (E_RNA) where: Base-Base interactions energy: -311.876 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.232 local terms energy: -164.503109 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -385.738765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.738765 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -118.076 Base-Backbone interact. energy: 1.852 local terms energy: -149.040033 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -303.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.468925 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.366 local terms energy: -127.608504 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -14.133 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -177.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154554 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.841 local terms energy: -106.278324 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -159.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.962040 (E_RNA) where: Base-Base interactions energy: -57.241 where: short stacking energy: -46.534 Base-Backbone interact. energy: -1.862 local terms energy: -100.858290 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -662.178280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.178280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.178280 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -197.752 Base-Backbone interact. energy: -0.041 local terms energy: -196.593961 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -62.340 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -656.285576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.285576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.285576 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.004 local terms energy: -206.404506 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -607.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911307 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.188 local terms energy: -200.123588 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -628.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.429164 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -191.368 Base-Backbone interact. energy: -0.141 local terms energy: -195.549065 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -563.277170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.277170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277170 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.540 local terms energy: -174.823408 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -52.664 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -487.792820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792820 (E_RNA) where: Base-Base interactions energy: -330.562 where: short stacking energy: -145.136 Base-Backbone interact. energy: -1.045 local terms energy: -156.186184 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -405.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.597357 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.247 local terms energy: -164.784359 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -304.820148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.820148 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.532 local terms energy: -124.018686 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -9.514 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: 489 Temperature: 1.300000 Total energy: -223.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.729840 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.006 local terms energy: -120.313448 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -12.709 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -161.164898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.164898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.164898 (E_RNA) where: Base-Base interactions energy: -63.298 where: short stacking energy: -52.297 Base-Backbone interact. energy: -1.333 local terms energy: -96.533576 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 8.125 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -680.523277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.523277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.523277 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -212.991 Base-Backbone interact. energy: -0.486 local terms energy: -212.077006 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -647.128634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.128634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.128634 (E_RNA) where: Base-Base interactions energy: -448.548 where: short stacking energy: -209.913 Base-Backbone interact. energy: 1.719 local terms energy: -200.299746 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -24.245 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: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -634.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.485843 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.999 local terms energy: -206.579158 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -63.508 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: 490 Temperature: 1.050000 Total energy: -582.138728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138728 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.123 local terms energy: -182.507685 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -54.000 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -555.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628339 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -163.242 Base-Backbone interact. energy: 0.106 local terms energy: -174.788041 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -478.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232392 (E_RNA) where: Base-Base interactions energy: -318.563 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.737 local terms energy: -158.932741 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -23.872 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -388.864597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864597 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -105.727 Base-Backbone interact. energy: 0.523 local terms energy: -143.253465 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -316.230607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.230607 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.543 local terms energy: -126.742495 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -12.109 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -189.671020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.671020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.671020 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.028 local terms energy: -108.760735 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -185.175784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.175784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.175784 (E_RNA) where: Base-Base interactions energy: -98.201 where: short stacking energy: -59.303 Base-Backbone interact. energy: 3.482 local terms energy: -90.456594 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: 1.276 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -660.121069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.121069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.121069 (E_RNA) where: Base-Base interactions energy: -458.426 where: short stacking energy: -188.691 Base-Backbone interact. energy: -0.651 local terms energy: -201.044057 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -655.126815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.126815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.126815 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -208.861 Base-Backbone interact. energy: -0.351 local terms energy: -204.071775 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -652.310131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.310131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.310131 (E_RNA) where: Base-Base interactions energy: -455.832 where: short stacking energy: -202.502 Base-Backbone interact. energy: -0.004 local terms energy: -196.473498 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -579.722651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722651 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -180.716 Base-Backbone interact. energy: -0.887 local terms energy: -183.422862 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -531.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943691 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.559 local terms energy: -161.196357 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -514.622409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622409 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -152.963 Base-Backbone interact. energy: -1.650 local terms energy: -153.487474 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -375.227784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.227784 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -113.061 Base-Backbone interact. energy: 2.700 local terms energy: -136.969136 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -302.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.467846 (E_RNA) where: Base-Base interactions energy: -180.135 where: short stacking energy: -86.483 Base-Backbone interact. energy: 0.643 local terms energy: -122.976136 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -16.917 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -172.544030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.544030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.544030 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.311 local terms energy: -122.307186 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -175.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.222712 (E_RNA) where: Base-Base interactions energy: -68.688 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.580 local terms energy: -105.953993 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -643.336869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.336869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.336869 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -199.557 Base-Backbone interact. energy: 2.128 local terms energy: -190.459415 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -27.273 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -653.643706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.643706 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.458 local terms energy: -201.535418 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -63.028 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -660.783072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.783072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.783072 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -204.600 Base-Backbone interact. energy: -0.160 local terms energy: -209.732334 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -564.144405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144405 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.405 local terms energy: -170.853856 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -545.520487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520487 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -160.633 Base-Backbone interact. energy: -1.860 local terms energy: -159.200488 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -510.747138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747138 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -146.854 Base-Backbone interact. energy: 0.134 local terms energy: -169.170185 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -388.001623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.001623 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -111.899 Base-Backbone interact. energy: 1.105 local terms energy: -147.649205 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -312.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132749 (E_RNA) where: Base-Base interactions energy: -180.182 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.287 local terms energy: -131.664144 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -15.076 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -187.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394564 (E_RNA) where: Base-Base interactions energy: -86.257 where: short stacking energy: -58.094 Base-Backbone interact. energy: 0.363 local terms energy: -101.500819 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -171.602158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.602158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.602158 (E_RNA) where: Base-Base interactions energy: -65.501 where: short stacking energy: -53.685 Base-Backbone interact. energy: 1.872 local terms energy: -107.973501 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -664.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.502055 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -206.955 Base-Backbone interact. energy: -0.367 local terms energy: -193.827057 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -61.743 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -656.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.946301 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -196.147 Base-Backbone interact. energy: 0.180 local terms energy: -217.039943 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -638.898659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.898659 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -182.482 Base-Backbone interact. energy: -0.180 local terms energy: -195.764925 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -567.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300754 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.532 local terms energy: -176.970971 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -561.291048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.291048 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.068 local terms energy: -177.116085 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -503.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398537 (E_RNA) where: Base-Base interactions energy: -336.335 where: short stacking energy: -150.089 Base-Backbone interact. energy: 0.594 local terms energy: -167.657322 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -401.023147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.023147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.023147 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.323 local terms energy: -160.255336 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -317.488481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.488481 (E_RNA) where: Base-Base interactions energy: -181.614 where: short stacking energy: -99.701 Base-Backbone interact. energy: 0.771 local terms energy: -136.644980 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -215.007570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.007570 (E_RNA) where: Base-Base interactions energy: -101.532 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.537 local terms energy: -112.938380 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -157.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.273934 (E_RNA) where: Base-Base interactions energy: -37.599 where: short stacking energy: -30.604 Base-Backbone interact. energy: -1.684 local terms energy: -117.990600 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -673.399459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.399459 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -200.416 Base-Backbone interact. energy: -1.090 local terms energy: -216.790642 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -655.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.471503 (E_RNA) where: Base-Base interactions energy: -453.224 where: short stacking energy: -206.743 Base-Backbone interact. energy: -0.004 local terms energy: -202.243459 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -653.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.540690 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -204.430 Base-Backbone interact. energy: -0.002 local terms energy: -198.105454 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -590.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228849 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.087 local terms energy: -191.653152 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -54.136 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -570.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042539 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.627 local terms energy: -184.514320 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -44.163 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -496.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811155 (E_RNA) where: Base-Base interactions energy: -330.473 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.151 local terms energy: -166.187442 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -20.220 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -416.998973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.998973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.998973 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.268 local terms energy: -161.765764 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -28.940 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -330.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.816999 (E_RNA) where: Base-Base interactions energy: -205.525 where: short stacking energy: -107.613 Base-Backbone interact. energy: -1.086 local terms energy: -124.206539 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -195.741367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.741367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.741367 (E_RNA) where: Base-Base interactions energy: -88.885 where: short stacking energy: -74.930 Base-Backbone interact. energy: 0.974 local terms energy: -107.830353 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -188.848010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.848010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.848010 (E_RNA) where: Base-Base interactions energy: -72.147 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.411 local terms energy: -116.290665 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -4.668 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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -671.733625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733625 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -206.671 Base-Backbone interact. energy: -0.880 local terms energy: -216.148427 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -64.303 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: 495 Temperature: 0.950000 Total energy: -649.800536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.800536 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -201.676 Base-Backbone interact. energy: -0.052 local terms energy: -210.551603 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -63.162 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -642.262487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262487 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -197.742 Base-Backbone interact. energy: -0.131 local terms energy: -198.834876 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -556.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289909 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.664 local terms energy: -165.969982 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -580.980475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980475 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.021 local terms energy: -183.125112 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -52.248 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -540.390983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390983 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -160.813 Base-Backbone interact. energy: 2.425 local terms energy: -165.852216 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -400.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.572620 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -126.822 Base-Backbone interact. energy: 0.399 local terms energy: -147.423091 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -328.794952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794952 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -94.295 Base-Backbone interact. energy: 0.639 local terms energy: -137.367632 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -162.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.152884 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.540 local terms energy: -111.724112 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -172.521135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521135 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -59.397 Base-Backbone interact. energy: 0.828 local terms energy: -112.368591 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -3.218 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -663.452535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.452535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.452535 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -205.367 Base-Backbone interact. energy: -0.648 local terms energy: -211.837859 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -652.362507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.362507 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.655 local terms energy: -207.485957 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -646.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.757557 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -194.309 Base-Backbone interact. energy: -0.168 local terms energy: -215.064484 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -571.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566152 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -177.149 Base-Backbone interact. energy: 2.342 local terms energy: -181.144553 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -567.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460874 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.658 local terms energy: -179.461191 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -21.400 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -522.711807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.711807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711807 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.587 local terms energy: -171.377840 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -384.395575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395575 (E_RNA) where: Base-Base interactions energy: -233.477 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.692 local terms energy: -150.227158 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -299.407743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.407743 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -91.666 Base-Backbone interact. energy: 1.884 local terms energy: -128.568393 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -15.464 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: 496 Temperature: 1.300000 Total energy: -190.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.018912 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -47.944 Base-Backbone interact. energy: 0.779 local terms energy: -117.677956 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -175.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343154 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -55.878 Base-Backbone interact. energy: 0.191 local terms energy: -115.805663 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: 0.663 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -661.176962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.176962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.176962 (E_RNA) where: Base-Base interactions energy: -463.476 where: short stacking energy: -205.173 Base-Backbone interact. energy: -0.641 local terms energy: -197.060347 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -629.711692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.711692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.711692 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.074 local terms energy: -202.337498 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -637.677915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.677915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.677915 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.132 local terms energy: -199.934656 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -571.586079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586079 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.775 local terms energy: -162.167647 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -44.081 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -546.723026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723026 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -156.171 Base-Backbone interact. energy: -1.133 local terms energy: -171.575627 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -42.915 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -536.913536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913536 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -164.835 Base-Backbone interact. energy: -1.593 local terms energy: -156.849849 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -391.930982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.930982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930982 (E_RNA) where: Base-Base interactions energy: -247.084 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.204 local terms energy: -144.643037 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.824 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -336.709412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.709412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709412 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.818 local terms energy: -135.056051 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.053 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: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -198.018880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.018880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.018880 (E_RNA) where: Base-Base interactions energy: -93.363 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.586 local terms energy: -104.070045 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -165.179217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.179217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.179217 (E_RNA) where: Base-Base interactions energy: -52.403 where: short stacking energy: -49.495 Base-Backbone interact. energy: 0.283 local terms energy: -113.059382 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -663.903737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.903737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.903737 (E_RNA) where: Base-Base interactions energy: -453.369 where: short stacking energy: -204.781 Base-Backbone interact. energy: -0.683 local terms energy: -209.852548 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -61.373 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: 498 Temperature: 0.950000 Total energy: -652.119246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.119246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.119246 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -192.120 Base-Backbone interact. energy: -0.216 local terms energy: -201.325898 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -60.923 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -633.052524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.052524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.052524 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.079 local terms energy: -207.927236 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -54.664 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: 498 Temperature: 1.050000 Total energy: -571.294620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.294620 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.913 local terms energy: -172.557924 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.043 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -540.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258803 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.920 local terms energy: -176.949530 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -558.475111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475111 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.504 local terms energy: -174.713483 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.012 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -403.156457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.156457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.156457 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -131.534 Base-Backbone interact. energy: 0.047 local terms energy: -154.798662 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -340.219915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.219915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.219915 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -101.807 Base-Backbone interact. energy: -1.176 local terms energy: -132.649132 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -19.026 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: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -176.540094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.540094 (E_RNA) where: Base-Base interactions energy: -70.957 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.565 local terms energy: -105.018958 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -180.646385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.646385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.646385 (E_RNA) where: Base-Base interactions energy: -71.717 where: short stacking energy: -51.822 Base-Backbone interact. energy: 2.900 local terms energy: -111.829320 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S6-4-cf5f4852_01 DONE DONE DONE DONE DONE DONE DONE DONE